N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 598047
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C18H23N5O2S/c1-3-19-18(25)16-8-14(22-17(24)15-11-26-12(2)21-15)10-23(16)9-13-6-4-5-7-20-13/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,19,25)(H,22,24)/t14-,16+/m1/s1
• InChIKey: PQUZWNLPBRKZNK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: (4R)-N-ethyl-4-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}-1-(pyridin-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.398603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.041347172
• LogD (pH = 7.4): 0.23083176
• Log P: 0.23386998
• 摩尔折射率: 99.1268 cm^3
• 极化性: 38.186428 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.02
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6