(2S,4R)-4-cyclopentaneamido-N,N-diethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 558966
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CCCC2)C1)Cc1nc(c[nH]1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1[nH]cc(n1)C)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-24(5-2)20(27)17-10-16(23-19(26)15-8-6-7-9-15)12-25(17)13-18-21-11-14(3)22-18/h11,15-17H,4-10,12-13H2,1-3H3,(H,21,22)(H,23,26)/t16-,17+/m1/s1
• InChIKey: KIWIQVRVXTWRQH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclopentaneamido-N,N-diethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclopentaneamido-N,N-diethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.000511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.027271925
• LogD (pH = 7.4): 0.6605195
• Log P: 0.6836724
• 摩尔折射率: 104.9781 cm^3
• 极化性: 40.86683 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7