1-(3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 687505
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(N3C(=O)NCC3)ccc1)C2C1CCCCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H30N4O2/c32-26(19-9-6-10-20(17-19)30-16-14-28-27(30)33)31-15-13-22-21-11-4-5-12-23(21)29-24(22)25(31)18-7-2-1-3-8-18/h4-6,9-12,17-18,25,29H,1-3,7-8,13-16H2,(H,28,33)
• InChIKey: RDSWVOUGNLFWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-{3-[(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.108153
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.048795
• LogD (pH = 7.4): 4.048795
• Log P: 4.048795
• 摩尔折射率: 128.8145 cm^3
• 极化性: 50.200863 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.71
• LOG S: -7.16
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 3