(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-phenylcyclopropanecarbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 592042
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)(CC1)c1ccccc1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-22-12-14-24-18-9-13-23(15-16(18)7-8-19(24)25)20(26)21(10-11-21)17-5-3-2-4-6-17/h2-6,16,18,22H,7-15H2,1H3/t16-,18+/m0/s1
• InChIKey: VNINKNCCXRREEQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-phenylcyclopropanecarbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(1-phenylcyclopropanecarbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(1-phenylcyclopropyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.133177
• LogD (pH = 7.4): -1.0818388
• Log P: 1.0475402
• 摩尔折射率: 101.3413 cm^3
• 极化性: 39.705605 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5