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

• ChemBase编号: 505033
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C(=O)C1CN(C(=O)C1)CCN(C)C)C2
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCc2c(C1)c1cc(C)ccc1[nH]2)C
• InChI: InChI=1S/C21H28N4O2/c1-14-4-5-18-16(10-14)17-13-25(7-6-19(17)22-18)21(27)15-11-20(26)24(12-15)9-8-23(2)3/h4-5,10,15,22H,6-9,11-13H2,1-3H3
• InChIKey: GNIAZQBSWROKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1050582
• LogD (pH = 7.4): -0.34974414
• Log P: 0.74961746
• 摩尔折射率: 106.913 cm^3
• 极化性: 41.876026 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4