[(4aS,8aR)-6-(3-fluorobenzoyl)-1-(1H-imidazol-4-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 657038
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: [C@@]12([C@H](N(Cc3nc[nH]c3)CCC2)CCN(C(=O)c2cc(F)ccc2)C1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)c1cccc(c1)F)Cc1c[nH]cn1
• InChI: InChI=1S/C20H25FN4O2/c21-16-4-1-3-15(9-16)19(27)25-8-5-18-20(12-25,13-26)6-2-7-24(18)11-17-10-22-14-23-17/h1,3-4,9-10,14,18,26H,2,5-8,11-13H2,(H,22,23)/t18-,20-/m1/s1
• InChIKey: UBGPYKPURHADCF-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(3-fluorobenzoyl)-1-(1H-imidazol-4-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(3-fluorobenzoyl)-1-(1H-imidazol-4-ylmethyl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(3-fluorobenzoyl)-1-(1H-imidazol-4-ylmethyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.905173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95439833
• LogD (pH = 7.4): 0.48735777
• Log P: 0.7901611
• 摩尔折射率: 101.0459 cm^3
• 极化性: 38.36024 Å^3
• 极化表面积: 72.46 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: -0.11
• LOG S: -3.13
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4