1-[(1r,4r)-4-hydroxycyclohexyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 326247
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1Cc3c(CC1)cccc3)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O3/c27-19-8-6-18(7-9-19)26-21-10-5-16(13-20(21)24-23(26)29)22(28)25-12-11-15-3-1-2-4-17(15)14-25/h1-5,10,13,18-19,27H,6-9,11-12,14H2,(H,24,29)/t18-,19-
• InChIKey: WAIROYAAURLOBL-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1r,4r)-4-hydroxycyclohexyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-(trans-4-hydroxycyclohexyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.736805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6653147
• LogD (pH = 7.4): 2.665313
• Log P: 2.665315
• 摩尔折射率: 112.5884 cm^3
• 极化性: 41.919827 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -4.31
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 2