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

• ChemBase编号: 608135
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2ncccc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C17H25N3O3S/c1-2-24(22,23)19-11-9-16-14(13-19)6-7-17(21)20(16)12-8-15-5-3-4-10-18-15/h3-5,10,14,16H,2,6-9,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: AOMRSZYWKZUSMI-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27232218
• LogD (pH = 7.4): -0.22893403
• Log P: -0.2283496
• 摩尔折射率: 91.728 cm^3
• 极化性: 36.618797 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 1.15
• LOG S: -1.45
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4