(4aS,8aR)-6-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 528444
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1)N
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H27N7O2/c1-18-7-9-23-12-6-8-22(10-11(12)2-4-15(23)25)14(24)5-3-13-19-16(17)21-20-13/h11-12,18H,2-10H2,1H3,(H3,17,19,20,21)/t11-,12+/m0/s1
• InChIKey: GIDORDZZOBRRNK-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.421945
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.595766
• LogD (pH = 7.4): -3.390382
• Log P: -2.4977381
• 摩尔折射率: 95.3133 cm^3
• 极化性: 35.71998 Å^3
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.84
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 6