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

• ChemBase编号: 490992
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(nccc2)O)C1)Cc1ncsc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ncsc1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C17H21N5O3S/c1-2-18-17(25)14-6-11(7-22(14)8-12-9-26-10-20-12)21-16(24)13-4-3-5-19-15(13)23/h3-5,9-11,14H,2,6-8H2,1H3,(H,18,25)(H,19,23)(H,21,24)/t11-,14-/m0/s1
• InChIKey: FODLERRXPPOUMK-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]-2-hydroxynicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.0322
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5837867
• LogD (pH = 7.4): 0.6637141
• Log P: 0.6658471
• 摩尔折射率: 97.3525 cm^3
• 极化性: 37.07186 Å^3
• 极化表面积: 107.45 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: 6
• 质子供体: 3
• Log P: -1.39
• LOG S: -2.06
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6