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

• ChemBase编号: 519581
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H26N4O3/c23-9-1-7-22-16-6-8-21(11-13(16)4-5-17(22)24)18(25)15-10-14(19-20-15)12-2-3-12/h10,12-13,16,23H,1-9,11H2,(H,19,20)/t13-,16+/m0/s1
• InChIKey: KDJSWYQYGHNUMP-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69840485
• LogD (pH = 7.4): -0.70046943
• Log P: -0.69828725
• 摩尔折射率: 94.0055 cm^3
• 极化性: 35.38161 Å^3
• 极化表面积: 89.53 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: 2
• Log P: -0.93
• LOG S: -2.24
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5