(3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide

• ChemBase编号: 647903
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: N1(C(=O)N(CC)CC)C[C@@H]([C@H](C1)NC(=O)CCc1nc(sc1)N)C1CC1
• Canonical SMILES: CCN(C(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCc1csc(n1)N)CC
• InChI: InChI=1S/C18H29N5O2S/c1-3-22(4-2)18(25)23-9-14(12-5-6-12)15(10-23)21-16(24)8-7-13-11-26-17(19)20-13/h11-12,14-15H,3-10H2,1-2H3,(H2,19,20)(H,21,24)/t14-,15+/m1/s1
• InChIKey: TZHXQHQCYVAEIF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4S)-3-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide
• 别名: (3R*,4S*)-3-{[3-(2-amino-1,3-thiazol-4-yl)propanoyl]amino}-4-cyclopropyl-N,N-diethylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.40529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56755763
• LogD (pH = 7.4): 0.62784857
• Log P: 0.62867767
• 摩尔折射率: 102.2318 cm^3
• 极化性: 39.010586 Å^3
• 极化表面积: 91.56 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: 1.23
• LOG S: -3.02
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7