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

• ChemBase编号: 652608
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)n(ncc1)CC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnn1CC
• InChI: InChI=1S/C17H27N5O2/c1-3-22-15(6-8-19-22)17(24)20-10-7-14-13(12-20)4-5-16(23)21(14)11-9-18-2/h6,8,13-14,18H,3-5,7,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: WARAHBNCPNSMAX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-ethyl-1H-pyrazole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-ethylpyrazole-3-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-1H-pyrazol-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.043962
• LogD (pH = 7.4): -2.99261
• Log P: -0.8632307
• 摩尔折射率: 103.5461 cm^3
• 极化性: 35.141968 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.64
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5