[(4aS,8aR)-6-{[4-(1H-imidazol-1-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 528583
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: [C@]12(CN(CC[C@H]1NCCC2)Cc1ccc(n2cncc2)cc1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H26N4O/c24-14-19-7-1-8-21-18(19)6-10-22(13-19)12-16-2-4-17(5-3-16)23-11-9-20-15-23/h2-5,9,11,15,18,21,24H,1,6-8,10,12-14H2/t18-,19-/m1/s1
• InChIKey: ZRIJZONLDGTYAY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{[4-(1H-imidazol-1-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{[4-(imidazol-1-yl)phenyl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[4-(1H-imidazol-1-yl)benzyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5650287
• LogD (pH = 7.4): -1.8684503
• Log P: 0.983505
• 摩尔折射率: 106.1089 cm^3
• 极化性: 38.058052 Å^3
• 极化表面积: 53.32 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: 1.28
• LOG S: -1.67
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4