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

• ChemBase编号: 678171
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3ncnc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H28N6O2/c1-18-7-10-23-15-6-9-21(11-14(15)4-5-17(23)25)16(24)3-2-8-22-13-19-12-20-22/h12-15,18H,2-11H2,1H3/t14-,15+/m0/s1
• InChIKey: OTPBKJDNQXPZKG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(1,2,4-triazol-1-yl)butanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]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): -4.6614475
• LogD (pH = 7.4): -3.6098673
• Log P: -1.4804851
• 摩尔折射率: 106.3769 cm^3
• 极化性: 36.402626 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.14
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7