N'-({1-[(2,3-dimethyl-1H-indol-7-yl)methyl]pyrrolidin-3-yl}methyl)ethanediamide

• ChemBase编号: 750784
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(CNC(=O)C(=O)N)CC1
• Canonical SMILES: O=C(C(=O)N)NCC1CCN(C1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H24N4O2/c1-11-12(2)21-16-14(4-3-5-15(11)16)10-22-7-6-13(9-22)8-20-18(24)17(19)23/h3-5,13,21H,6-10H2,1-2H3,(H2,19,23)(H,20,24)
• InChIKey: OFQSKQXJFIQRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[(2,3-dimethyl-1H-indol-7-yl)methyl]pyrrolidin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({1-[(2,3-dimethyl-1H-indol-7-yl)methyl]pyrrolidin-3-yl}methyl)ethanediamide
• 别名: N-({1-[(2,3-dimethyl-1H-indol-7-yl)methyl]pyrrolidin-3-yl}methyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 13.273542
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.389503
• LogD (pH = 7.4): -1.0263648
• Log P: 0.96665204
• 摩尔折射率: 94.439 cm^3
• 极化性: 36.99982 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 1.08
• LOG S: -2.52
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5