(4aS,8aR)-6-[4-(aminomethyl)benzoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 792613
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(cc3)CN)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1)CN
• InChI: InChI=1S/C20H29N3O3/c1-26-12-2-10-23-18-9-11-22(14-17(18)7-8-19(23)24)20(25)16-5-3-15(13-21)4-6-16/h3-6,17-18H,2,7-14,21H2,1H3/t17-,18+/m0/s1
• InChIKey: LPUDCWWDZZFWJN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(aminomethyl)benzoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-(aminomethyl)benzoyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[4-(aminomethyl)benzoyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0395696
• LogD (pH = 7.4): -2.008229
• Log P: -0.06474379
• 摩尔折射率: 101.6745 cm^3
• 极化性: 39.070923 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6