(2S,4S)-4-cyclobutaneamido-N-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 711425
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1)Cc1sc(nc1CC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sc(nc1CC)C)NC(=O)C1CCC1
• InChI: InChI=1S/C19H30N4O2S/c1-4-15-17(26-12(3)21-15)11-23-10-14(9-16(23)19(25)20-5-2)22-18(24)13-7-6-8-13/h13-14,16H,4-11H2,1-3H3,(H,20,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: XYKVPXBJGYIBTO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.113722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08399247
• LogD (pH = 7.4): 1.2379245
• Log P: 1.3187561
• 摩尔折射率: 102.5101 cm^3
• 极化性: 39.91563 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.53
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7