(2S,4R)-1-cyclopentyl-N,N-diethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 677516
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cocc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1ccoc1)CC
• InChI: InChI=1S/C19H29N3O3/c1-3-21(4-2)19(24)17-11-15(12-22(17)16-7-5-6-8-16)20-18(23)14-9-10-25-13-14/h9-10,13,15-17H,3-8,11-12H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: RWDCVTSVDKTDON-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-cyclopentyl-N,N-diethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-cyclopentyl-N,N-diethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-cyclopentyl-N,N-diethyl-4-(3-furoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.135522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.628756
• LogD (pH = 7.4): 1.0767951
• Log P: 1.553321
• 摩尔折射率: 96.4881 cm^3
• 极化性: 37.106895 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6