N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 357945
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)c2c[nH]cc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2O)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc[nH]c1)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H21N5O4/c1-2-20-16(25)13-8-12(10-23(13)18(27)11-5-7-19-9-11)22-17(26)15-14(24)4-3-6-21-15/h3-7,9,12-13,19,24H,2,8,10H2,1H3,(H,20,25)(H,22,26)/t12-,13-/m0/s1
• InChIKey: BAFFYJONLVTPPI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(1H-pyrrol-3-ylcarbonyl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.538463
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.14953369
• LogD (pH = 7.4): -0.07690104
• Log P: 0.15345503
• 摩尔折射率: 97.0687 cm^3
• 极化性: 36.48931 Å^3
• 极化表面积: 127.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.25
• LOG S: -2.15
• 极化表面积: 127.42 Å^2
• 可自由旋转的化学键: 5