1-tert-butyl-4-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 756498
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c([nH]c3c1cccc3C)CCN(C(=O)C1CN(C(=O)C1)C(C)(C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)C)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-13-6-5-7-15-16-12-23(9-8-17(16)22-19(13)15)20(26)14-10-18(25)24(11-14)21(2,3)4/h5-7,14,22H,8-12H2,1-4H3
• InChIKey: SEORJIMCIFMRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-[(6-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: 15.870119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7849325
• LogD (pH = 7.4): 1.7849326
• Log P: 1.7849326
• 摩尔折射率: 102.6995 cm^3
• 极化性: 40.352066 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: 2.45
• LOG S: -3.87
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2