(4aS,8aR)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 757546
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H26N4O3/c23-10-2-8-22-15-7-9-21(11-12(15)5-6-16(22)24)18(25)17-13-3-1-4-14(13)19-20-17/h12,15,23H,1-11H2,(H,19,20)/t12-,15+/m0/s1
• InChIKey: KKJIZVYLEVVMBN-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.86

JChem

• 摩尔折射率: 94.678 cm^3
• 极化性: 35.31062 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.941964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3718296
• LogD (pH = 7.4): -0.3718254
• Log P: -0.37182522