N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 622942
• 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](NC(=O)c2ccncc2)C1)Cc1nc(sc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1csc(n1)C)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H23N5O2S/c1-3-20-18(25)16-8-14(22-17(24)13-4-6-19-7-5-13)9-23(16)10-15-11-26-12(2)21-15/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,20,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: STVYNAVRUVSYLT-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.143897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31189978
• LogD (pH = 7.4): -0.15439574
• Log P: -0.15198034
• 摩尔折射率: 99.4988 cm^3
• 极化性: 38.173355 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: -0.84
• LOG S: -2.52
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6