(2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 661781
• 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](NC(=O)C2CC2)C1)Cc1c(ccs1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)C1CC1)CC
• InChI: InChI=1S/C19H29N3O2S/c1-4-21(5-2)19(24)16-10-15(20-18(23)14-6-7-14)11-22(16)12-17-13(3)8-9-25-17/h8-9,14-16H,4-7,10-12H2,1-3H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: RDPNZIOCQLPYAS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclopropylcarbonyl)amino]-N,N-diethyl-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.688877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18618135
• LogD (pH = 7.4): 1.8049902
• Log P: 2.1347713
• 摩尔折射率: 100.8339 cm^3
• 极化性: 39.01538 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7