(2S,4S)-4-cyclopentaneamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 619280
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c12nc(cn1CCS2)CNC(=O)[C@H]1N(C[C@@H](NC(=O)C2CCCC2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1cn2c(n1)SCC2)NC(=O)C1CCCC1
• InChI: InChI=1S/C18H27N5O2S/c1-22-10-13(20-16(24)12-4-2-3-5-12)8-15(22)17(25)19-9-14-11-23-6-7-26-18(23)21-14/h11-13,15H,2-10H2,1H3,(H,19,25)(H,20,24)/t13-,15-/m0/s1
• InChIKey: CIVIYSLWFHGFLU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(cyclopentylcarbonyl)amino]-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.52658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.361019
• LogD (pH = 7.4): 0.6733049
• Log P: 0.72824854
• 摩尔折射率: 101.5066 cm^3
• 极化性: 39.53521 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.55
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5