(2S,4S)-4-[4-(dimethylamino)benzamido]-N-ethyl-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 479680
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(N(C)C)cc2)C1)CC#CCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-7-8-13-25-15-17(14-19(25)21(27)22-6-2)23-20(26)16-9-11-18(12-10-16)24(3)4/h9-12,17,19H,5-6,13-15H2,1-4H3,(H,22,27)(H,23,26)/t17-,19-/m0/s1
• InChIKey: DSBPVHMEHWQFMC-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[4-(dimethylamino)benzamido]-N-ethyl-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[4-(dimethylamino)benzamido]-N-ethyl-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[4-(dimethylamino)benzoyl]amino}-N-ethyl-1-pent-2-yn-1-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.236568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3708241
• LogD (pH = 7.4): 2.0723033
• Log P: 2.0950153
• 摩尔折射率: 110.0268 cm^3
• 极化性: 40.989273 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8