1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase编号: 838659
• 分子式: C18H24N2O6S
• 平均质量: 396.45796
• 单一同位素质量: 396.1355075
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)Cc3cc4c(OCO4)cc3)C2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O6S/c1-27(23,24)20-7-5-18(22)4-6-19(10-14(18)11-20)17(21)9-13-2-3-15-16(8-13)26-12-25-15/h2-3,8,14,22H,4-7,9-12H2,1H3/t14-,18-/m1/s1
• InChIKey: MSMPXQQWCFWABW-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yl)ethanone
• 别名: (4aR*,8aR*)-2-(1,3-benzodioxol-5-ylacetyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.260696
• LogD (pH = 7.4): -1.260696
• Log P: -1.260696
• 摩尔折射率: 96.8417 cm^3
• 极化性: 38.85029 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.65
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 2