3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclohexyl-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 502470
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)N1CCCC1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C26H37N3O3/c30-24-22(25(31)27-13-6-7-14-27)17-29(21-10-2-1-3-11-21)18-23(24)26(32)28-15-12-19-8-4-5-9-20(19)16-28/h17-21H,1-16H2/t19-,20-/m0/s1
• InChIKey: LMAWNIFLWQCOTE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclohexyl-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1-cyclohexyl-5-(pyrrolidine-1-carbonyl)pyridin-4-one
• 别名: 1-cyclohexyl-3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-5-(1-pyrrolidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.244941
• LogD (pH = 7.4): 3.2449422
• Log P: 3.2449422
• 摩尔折射率: 125.4081 cm^3
• 极化性: 48.11943 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -6.19
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3