(4aS,8aR)-1-(2-aminoethyl)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 760683
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H25N5O2/c18-6-8-22-15-5-7-21(10-12(15)3-4-16(22)23)17(24)14-9-13(19-20-14)11-1-2-11/h9,11-12,15H,1-8,10,18H2,(H,19,20)/t12-,15+/m0/s1
• InChIKey: PYQQLVPSIYEZAG-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.799021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8047428
• LogD (pH = 7.4): -2.604136
• Log P: -1.3253552
• 摩尔折射率: 90.7976 cm^3
• 极化性: 34.42318 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.0
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4