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

• ChemBase编号: 539533
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(nns1)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C15H23N5O2S/c1-10-14(23-18-17-10)15(22)19-7-5-12-11(9-19)3-4-13(21)20(12)8-6-16-2/h11-12,16H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FQFVWVUGTPJPFY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]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): -3.89607
• LogD (pH = 7.4): -2.8447318
• Log P: -0.71535265
• 摩尔折射率: 88.6902 cm^3
• 极化性: 33.495846 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4