1-[(4aR,8aR)-7-[2-(dimethylamino)benzoyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 605340
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccccc1N(C)C)O
• InChI: InChI=1S/C20H29N3O4/c1-21(2)17-7-5-4-6-16(17)19(25)23-11-9-20(26)8-10-22(12-15(20)13-23)18(24)14-27-3/h4-7,15,26H,8-14H2,1-3H3/t15-,20-/m0/s1
• InChIKey: XMNOMPINMGCNTI-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[2-(dimethylamino)benzoyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[2-(dimethylamino)benzoyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[2-(dimethylamino)benzoyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4255466
• LogD (pH = 7.4): -0.42521563
• Log P: -0.42521137
• 摩尔折射率: 104.3044 cm^3
• 极化性: 39.338062 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.78
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4