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

• ChemBase编号: 565273
• 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)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1)CN
• InChI: InChI=1S/C20H29N3O3/c21-13-15-3-5-16(6-4-15)20(26)22-11-9-18-17(14-22)7-8-19(25)23(18)10-1-2-12-24/h3-6,17-18,24H,1-2,7-14,21H2/t17-,18+/m0/s1
• InChIKey: CIQABKRNXUHITN-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1653335
• LogD (pH = 7.4): -2.133993
• Log P: -0.19050762
• 摩尔折射率: 101.5679 cm^3
• 极化性: 38.999153 Å^3
• 极化表面积: 86.87 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: 2
• Log P: -0.71
• LOG S: -2.52
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6