1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 630404
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(CC1)N(CC)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCC(C1)N(CC)CC
• InChI: InChI=1S/C19H34N4O3S/c1-4-22(5-2)17-8-9-21(13-17)14-18-12-20-19(23(18)10-11-26-3)27(24,25)15-16-6-7-16/h12,16-17H,4-11,13-15H2,1-3H3
• InChIKey: KEQHLCHOGIOENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9334546
• LogD (pH = 7.4): -0.20514782
• Log P: 1.0306616
• 摩尔折射率: 108.792 cm^3
• 极化性: 42.98182 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: 0.25
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7