1-(pyridin-2-ylmethyl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 772692
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C2CN(C(=O)C2)Cc2ncccc2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C22H22N4O2/c27-21-11-15(12-26(21)13-16-5-3-4-9-23-16)22(28)25-10-8-20-18(14-25)17-6-1-2-7-19(17)24-20/h1-7,9,15,24H,8,10-14H2
• InChIKey: LZMOMEODCODQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• 别名: 1-(2-pyridinylmethyl)-4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.514251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7881378
• LogD (pH = 7.4): 0.8055966
• Log P: 0.8058241
• 摩尔折射率: 105.7862 cm^3
• 极化性: 41.75333 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3