(2S,4S)-N-ethyl-4-(2-fluoro-6-methoxybenzamido)-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 431360
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C(=O)(c1c(F)cccc1OC)N[C@H]1C[C@H](N(C1)CC#CCC)C(=O)NCC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C20H26FN3O3/c1-4-6-7-11-24-13-14(12-16(24)19(25)22-5-2)23-20(26)18-15(21)9-8-10-17(18)27-3/h8-10,14,16H,4-5,11-13H2,1-3H3,(H,22,25)(H,23,26)/t14-,16-/m0/s1
• InChIKey: ZGIRQRJMWDLDGY-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-fluoro-6-methoxybenzamido)-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-fluoro-6-methoxybenzamido)-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(2-fluoro-6-methoxybenzoyl)amino]-1-pent-2-yn-1-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.629222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4576483
• LogD (pH = 7.4): 1.959762
• Log P: 1.972002
• 摩尔折射率: 102.2778 cm^3
• 极化性: 38.391644 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8