(4aS,8aR)-6-(3-methanesulfonylpropanoyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 687070
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCS(=O)(=O)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C19H27N3O4S/c1-27(25,26)13-9-18(23)21-11-8-17-15(14-21)5-6-19(24)22(17)12-7-16-4-2-3-10-20-16/h2-4,10,15,17H,5-9,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: HNTNVTUBZWSTMG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-methanesulfonylpropanoyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-methanesulfonylpropanoyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(methylsulfonyl)propanoyl]-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4867991
• LogD (pH = 7.4): -1.4434108
• Log P: -1.4428264
• 摩尔折射率: 101.8449 cm^3
• 极化性: 40.395836 Å^3
• 极化表面积: 87.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -1.78
• 极化表面积: 87.65 Å^2