(2S,4S)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 767140
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cnccc1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C18H23N5O2S/c1-2-20-18(25)15-9-14(11-23(15)12-17-21-6-7-26-17)22-16(24)8-13-4-3-5-19-10-13/h3-7,10,14-15H,2,8-9,11-12H2,1H3,(H,20,25)(H,22,24)/t14-,15-/m0/s1
• InChIKey: MBYQRDYCQFRIAD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(pyridin-3-ylacetyl)amino]-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.521826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57720447
• LogD (pH = 7.4): -0.30738097
• Log P: -0.30318514
• 摩尔折射率: 98.9587 cm^3
• 极化性: 38.46248 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.83
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7