N-[(3R,5S)-1-cyclopentyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-ethylpyridine-4-carboxamide

• ChemBase编号: 740783
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2cc(ncc2)CC)C1)C1CCCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-4-16-11-15(9-10-22-16)20(26)24-17-12-19(21(27)23-14(2)3)25(13-17)18-7-5-6-8-18/h9-11,14,17-19H,4-8,12-13H2,1-3H3,(H,23,27)(H,24,26)/t17-,19+/m1/s1
• InChIKey: MTVCHINMIABKKO-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopentyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-ethylpyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopentyl-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-2-ethylpyridine-4-carboxamide
• 别名: N-{(3R,5S)-1-cyclopentyl-5-[(isopropylamino)carbonyl]pyrrolidin-3-yl}-2-ethylisonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.288854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2762206
• LogD (pH = 7.4): 1.4215018
• Log P: 1.8634001
• 摩尔折射率: 105.8097 cm^3
• 极化性: 41.08864 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.22
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6