(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 357755
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3nnnc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H27N7O2/c1-17-7-10-23-14-6-9-21(11-13(14)4-5-16(23)25)15(24)3-2-8-22-12-18-19-20-22/h12-14,17H,2-11H2,1H3/t13-,14+/m0/s1
• InChIKey: HWUNJHFFNXBKHO-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.023077
• LogD (pH = 7.4): -3.9717388
• Log P: -1.8423597
• 摩尔折射率: 105.776 cm^3
• 极化性: 35.573334 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.38
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7