1-[(4aR,8aR)-7-(3-chloro-2-methylbenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 685363
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)C)C[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)c1cccc(c1C)Cl)O
• InChI: InChI=1S/C19H25ClN2O4/c1-13-15(4-3-5-16(13)20)18(24)22-9-7-19(25)6-8-21(10-14(19)11-22)17(23)12-26-2/h3-5,14,25H,6-12H2,1-2H3/t14-,19-/m0/s1
• InChIKey: NOTPPHZICQCOAN-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(3-chloro-2-methylbenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(3-chloro-2-methylbenzoyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(3-chloro-2-methylbenzoyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.65
• 极化表面积: 70.08 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.386888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58421063
• LogD (pH = 7.4): 0.5842108
• Log P: 0.5842108
• 摩尔折射率: 99.7218 cm^3
• 极化性: 38.186203 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3