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

• ChemBase编号: 409640
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CCCC2)C1)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccoc1)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C20H31N3O3/c1-3-22(4-2)20(25)18-11-17(21-19(24)16-7-5-6-8-16)13-23(18)12-15-9-10-26-14-15/h9-10,14,16-18H,3-8,11-13H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: JVONHZBDXVHWHC-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.366148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66476804
• LogD (pH = 7.4): 1.682153
• Log P: 1.7378514
• 摩尔折射率: 100.6182 cm^3
• 极化性: 39.15038 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7