1-cyclopentyl-4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 738621
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C(=O)C1CN(C(=O)C1)C1CCCC1)C2
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-14-6-7-19-17(10-14)18-13-24(9-8-20(18)23-19)22(27)15-11-21(26)25(12-15)16-4-2-3-5-16/h6-7,10,15-16,23H,2-5,8-9,11-13H2,1H3
• InChIKey: OLVNMAKJLBQNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.775939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0856745
• LogD (pH = 7.4): 2.0856748
• Log P: 2.0856748
• 摩尔折射率: 105.3071 cm^3
• 极化性: 41.462025 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.19
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2