(4aS,8aR)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 645835
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(nns1)CC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1snnc1CC
• InChI: InChI=1S/C16H25N5O2S/c1-3-12-15(24-19-18-12)16(23)20-8-6-13-11(10-20)4-5-14(22)21(13)9-7-17-2/h11,13,17H,3-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: WHIHUFQKTBPJBO-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.195534
• LogD (pH = 7.4): -2.1441958
• Log P: -0.014816813
• 摩尔折射率: 93.3171 cm^3
• 极化性: 35.324417 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.87
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5