(3aR,6aR)-2-acetyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 771196
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H27N5O2/c1-12(24)23-9-13-8-19-10-18(13,11-23)17(25)20-7-6-16-14-4-2-3-5-15(14)21-22-16/h13,19H,2-11H2,1H3,(H,20,25)(H,21,22)/t13-,18-/m1/s1
• InChIKey: NPXZRGHUSWQGAE-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-acetyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-acetyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.361985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.1918664
• LogD (pH = 7.4): -3.7858179
• Log P: -0.9575954
• 摩尔折射率: 95.4544 cm^3
• 极化性: 36.384586 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.73
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4