N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 578558
• 分子式: C30H36N6O
• 平均质量: 496.64644
• 单一同位素质量: 496.2950598
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H36N6O/c37-29(31-17-22-10-6-16-35-15-4-3-12-26(22)35)25-19-33-36(28(25)21-13-14-21)30-32-18-23-9-5-8-20-7-1-2-11-24(20)27(23)34-30/h1-2,7,11,18-19,21-22,26H,3-6,8-10,12-17H2,(H,31,37)/t22-,26+/m0/s1
• InChIKey: GKOAJLSYQKNTRN-BKMJKUGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6392405
• LogD (pH = 7.4): 3.010717
• Log P: 4.991845
• 摩尔折射率: 146.9761 cm^3
• 极化性: 56.594307 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -7.01
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5