5-chloro-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 333336
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(cc2)Cl)C1)CC#CCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-3-5-6-9-23-12-14(10-16(23)18(25)20-4-2)22-17(24)15-8-7-13(19)11-21-15/h7-8,11,14,16H,3-4,9-10,12H2,1-2H3,(H,20,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: WLOWIPPRXZZRPN-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.193764
• LogD (pH = 7.4): 1.7447898
• Log P: 1.7591939
• 摩尔折射率: 97.8741 cm^3
• 极化性: 37.198 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 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: -3.15
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7