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

• ChemBase编号: 482279
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n[nH]c2c1cccc2)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]c2c1cccc2
• InChI: InChI=1S/C19H24N4O3/c24-11-3-9-23-16-8-10-22(12-13(16)6-7-17(23)25)19(26)18-14-4-1-2-5-15(14)20-21-18/h1-2,4-5,13,16,24H,3,6-12H2,(H,20,21)/t13-,16+/m0/s1
• InChIKey: KKPVXYGXZRCSLI-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(1H-indazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.19841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12473569
• LogD (pH = 7.4): -0.12539993
• Log P: -0.12472653
• 摩尔折射率: 98.093 cm^3
• 极化性: 38.11944 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.7
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4