(1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 227284
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: n1(c(=O)c2c(nc1)cccc2)C[C@H]1CC[C@H](C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C([C@@H]1CC[C@H](CC1)Cn1cnc2c(c1=O)cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H36N4O2/c31-25(27-16-21-6-5-15-29-14-4-3-9-24(21)29)20-12-10-19(11-13-20)17-30-18-28-23-8-2-1-7-22(23)26(30)32/h1-2,7-8,18-21,24H,3-6,9-17H2,(H,27,31)/t19-,20-,21-,24+/m0/s1
• InChIKey: MDRVZJZQLWPFPS-IBPRQYQWSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide

登记号

• PubChem SID: 164283194
• PubChem CID: 71754414

理论计算性质

• Acid pKa: 15.595394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23304841
• LogD (pH = 7.4): 1.0876194
• Log P: 3.141276
• 摩尔折射率: 128.4824 cm^3
• 极化性: 48.67665 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds