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

• ChemBase编号: 782916
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ncccc2)C(=O)NCC)c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)NC(=O)c1scnc1C
• InChI: InChI=1S/C18H23N5O2S/c1-3-19-17(24)15-8-14(22-18(25)16-12(2)21-11-26-16)10-23(15)9-13-6-4-5-7-20-13/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,24)(H,22,25)/t14-,15+/m1/s1
• InChIKey: JIENNZAIGPXSSX-CABCVRRESA-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]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: (4R)-N-ethyl-4-{[(4-methyl-1,3-thiazol-5-yl)carbonyl]amino}-1-(pyridin-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.515046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13159002
• LogD (pH = 7.4): -0.01297766
• Log P: -0.011235483
• 摩尔折射率: 99.4337 cm^3
• 极化性: 38.188736 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: -1.27
• LOG S: -0.85
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6