(4aS,8aR)-1-(3-hydroxypropyl)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 454123
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H26N4O2/c1-12-14(18-11-17-12)10-19-7-5-15-13(9-19)3-4-16(22)20(15)6-2-8-21/h11,13,15,21H,2-10H2,1H3,(H,17,18)/t13-,15+/m0/s1
• InChIKey: SNTIVGHCTRHWRG-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0069633
• LogD (pH = 7.4): -2.1255949
• Log P: -1.2573332
• 摩尔折射率: 85.5446 cm^3
• 极化性: 32.914455 Å^3
• 极化表面积: 72.46 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: -0.48
• LOG S: -2.33
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5