2-(pyrrolidin-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 409554
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CN1CCCC1)C
• Canonical SMILES: O=C(CN1CCCC1)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H25N3O/c1-12-8-15(18-16(9-12)13(2)14(3)20-18)10-19-17(22)11-21-6-4-5-7-21/h8-9,20H,4-7,10-11H2,1-3H3,(H,19,22)
• InChIKey: AJTFLMWGRMXLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(pyrrolidin-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-pyrrolidin-1-yl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.839397
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.11467117
• LogD (pH = 7.4): 1.8735033
• Log P: 2.540323
• 摩尔折射率: 91.2638 cm^3
• 极化性: 35.74665 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.92
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4