3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 787430
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(scc1CCC(=O)NCC1CN(Cc2c(C)cccc2)CC1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C19H26N4OS/c1-14-4-2-3-5-16(14)12-23-9-8-15(11-23)10-21-18(24)7-6-17-13-25-19(20)22-17/h2-5,13,15H,6-12H2,1H3,(H2,20,22)(H,21,24)
• InChIKey: LCMMQVMKNPAATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.657478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2154409
• LogD (pH = 7.4): 0.25040683
• Log P: 2.1826184
• 摩尔折射率: 102.8669 cm^3
• 极化性: 39.16873 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7