2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 770950
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H34N4O2/c1-4-24-26(25(32)15-18(3)31(24)16-19-9-8-13-29(19)5-2)27(33)30-14-12-21-20-10-6-7-11-22(20)28-23(21)17-30/h6-7,10-11,15,19,28H,4-5,8-9,12-14,16-17H2,1-3H3
• InChIKey: JMMUJXKKZJFODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridin-4-one
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47795427
• LogD (pH = 7.4): 2.2080946
• Log P: 3.4352617
• 摩尔折射率: 135.6283 cm^3
• 极化性: 51.812008 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.26
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 3