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

• ChemBase编号: 745017
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1)N1CCN(CC1)C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H30N4O3/c1-18-8-10-19(11-9-18)17(24)20-7-5-15-14(13-20)3-4-16(23)21(15)6-2-12-22/h14-15,22H,2-13H2,1H3/t14-,15+/m0/s1
• InChIKey: UJOHJYWQENTZLN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1383939
• LogD (pH = 7.4): -1.8456664
• Log P: -1.726887
• 摩尔折射率: 92.2996 cm^3
• 极化性: 35.592487 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.78
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 3