(2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 507246
• 分子式: C17H22ClN3OS
• 平均质量: 351.89408
• 单一同位素质量: 351.11721102
• SMILES: n1c(scc1CN(C(=O)[C@@H](Cc1ccc(Cl)cc1)N)C)C(C)C
• Canonical SMILES: Clc1ccc(cc1)C[C@H](C(=O)N(Cc1csc(n1)C(C)C)C)N
• InChI: InChI=1S/C17H22ClN3OS/c1-11(2)16-20-14(10-23-16)9-21(3)17(22)15(19)8-12-4-6-13(18)7-5-12/h4-7,10-11,15H,8-9,19H2,1-3H3/t15-/m1/s1
• InChIKey: BFKAQSVRNMYOID-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: (2R)-2-amino-3-(4-chlorophenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 4-chloro-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-D-phenylalaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7682136
• LogD (pH = 7.4): 2.462999
• Log P: 3.153394
• 摩尔折射率: 94.4776 cm^3
• 极化性: 36.952076 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 6