(4aS,8aR)-6-(4-chloro-2-hydroxybenzoyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 732367
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-26-10-2-8-22-16-7-9-21(12-13(16)3-6-18(22)24)19(25)15-5-4-14(20)11-17(15)23/h4-5,11,13,16,23H,2-3,6-10,12H2,1H3/t13-,16+/m0/s1
• InChIKey: MZZOWOAZNIXLNX-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.434711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7549871
• LogD (pH = 7.4): 1.4790262
• Log P: 1.7599671
• 摩尔折射率: 99.9868 cm^3
• 极化性: 38.252697 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.98
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5