(2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 333919
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2CCCC2)C1)C(=O)c1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccoc1)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C20H29N3O4/c1-3-22(4-2)20(26)17-11-16(21-18(24)14-7-5-6-8-14)12-23(17)19(25)15-9-10-27-13-15/h9-10,13-14,16-17H,3-8,11-12H2,1-2H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: UMQBWMCSTRFLBD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-(3-furoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.115259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0944468
• LogD (pH = 7.4): 1.094447
• Log P: 1.094447
• 摩尔折射率: 100.9473 cm^3
• 极化性: 38.669147 Å^3
• 极化表面积: 82.86 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: 0.53
• LOG S: -2.39
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6