5-({[(3-{2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 459814
• 分子式: C30H39N5O3
• 平均质量: 517.66236
• 单一同位素质量: 517.30529013
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)C)C
• Canonical SMILES: O=C1CCC(N1)CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C30H39N5O3/c1-21-22(2)31-29-26(21)8-5-9-27(29)30(37)35-14-12-34(13-15-35)16-17-38-25-7-4-6-23(18-25)19-33(3)20-24-10-11-28(36)32-24/h4-9,18,24,31H,10-17,19-20H2,1-3H3,(H,32,36)
• InChIKey: MNOLYELUYQDBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-piperazinyl}ethoxy)benzyl](methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.281368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0997139
• LogD (pH = 7.4): 1.8043295
• Log P: 2.8241818
• 摩尔折射率: 151.3113 cm^3
• 极化性: 58.913387 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.8
• LOG S: -3.68
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9