1-[(4aR,8aR)-7-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 335817
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)COC)O)c(n(cc1)C)C
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccn(c1C)C)O
• InChI: InChI=1S/C18H27N3O4/c1-13-15(4-7-19(13)2)17(23)21-9-6-18(24)5-8-20(10-14(18)11-21)16(22)12-25-3/h4,7,14,24H,5-6,8-12H2,1-3H3/t14-,18-/m0/s1
• InChIKey: GWABUAAXSLBZEZ-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.030134
• LogD (pH = 7.4): -1.0301337
• Log P: -1.0301337
• 摩尔折射率: 94.681 cm^3
• 极化性: 35.779194 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.19
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3