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

• ChemBase编号: 517240
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1([C@H]2[C@H](CN(Cc3nc([nH]c3)CCCC)CC2)CCC1=O)CCCO
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCO
• InChI: InChI=1S/C19H32N4O2/c1-2-3-5-18-20-12-16(21-18)14-22-10-8-17-15(13-22)6-7-19(25)23(17)9-4-11-24/h12,15,17,24H,2-11,13-14H2,1H3,(H,20,21)/t15-,17+/m0/s1
• InChIKey: AOFNKKOWJYILOR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.285666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6002474
• LogD (pH = 7.4): 0.0048233173
• Log P: 0.4855054
• 摩尔折射率: 98.823 cm^3
• 极化性: 38.42755 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.12
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 8