(2S,4R)-4-(2-cyclopropylacetamido)-N,N-diethyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 551764
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC1CC1)Cc1cscc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccsc1)NC(=O)CC1CC1)CC
• InChI: InChI=1S/C19H29N3O2S/c1-3-21(4-2)19(24)17-10-16(20-18(23)9-14-5-6-14)12-22(17)11-15-7-8-25-13-15/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: SZMZOFOINOVAHO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2-cyclopropylacetamido)-N,N-diethyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2-cyclopropylacetamido)-N,N-diethyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclopropylacetyl)amino]-N,N-diethyl-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.684046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26963636
• LogD (pH = 7.4): 1.5596403
• Log P: 1.6775119
• 摩尔折射率: 100.5837 cm^3
• 极化性: 39.095253 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8