(2S,4S)-N-ethyl-4-(4-methoxy-3-methylbenzamido)-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 525520
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)OC)C)C1)CC#CCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H29N3O3/c1-5-7-8-11-24-14-17(13-18(24)21(26)22-6-2)23-20(25)16-9-10-19(27-4)15(3)12-16/h9-10,12,17-18H,5-6,11,13-14H2,1-4H3,(H,22,26)(H,23,25)/t17-,18-/m0/s1
• InChIKey: DNOJQPQEGWDYEM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(4-methoxy-3-methylbenzamido)-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(4-methoxy-3-methylbenzamido)-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(4-methoxy-3-methylbenzoyl)amino]-1-pent-2-yn-1-yl-L-prolinamide

理论计算性质

JChem

• 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
• Acid pKa: 14.903836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6463001
• LogD (pH = 7.4): 2.3215113
• Log P: 2.3427215
• 摩尔折射率: 107.1026 cm^3
• 极化性: 40.453865 Å^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.8