diethyl({[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methyl})amine

• ChemBase编号: 784148
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(C(=O)N2C(CN(CC)CC)CCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: CCN(CC1CCCN1C(=O)c1[nH]c2c(c1C)cc(cc2C)C)CC
• InChI: InChI=1S/C21H31N3O/c1-6-23(7-2)13-17-9-8-10-24(17)21(25)20-16(5)18-12-14(3)11-15(4)19(18)22-20/h11-12,17,22H,6-10,13H2,1-5H3
• InChIKey: ZGXZWJAYCQKTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methyl})amine
• IUPAC传统名: diethyl({[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methyl})amine
• 别名: N-ethyl-N-({1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-2-pyrrolidinyl}methyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.049869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7144494
• LogD (pH = 7.4): 2.1641066
• Log P: 4.0280905
• 摩尔折射率: 105.7449 cm^3
• 极化性: 41.0747 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.92
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5