(2S,4S)-1-cyclopentyl-N,N-diethyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 395010
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)Cc1cnccc1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cc1cccnc1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-24(4-2)21(27)19-13-17(15-25(19)18-9-5-6-10-18)23-20(26)12-16-8-7-11-22-14-16/h7-8,11,14,17-19H,3-6,9-10,12-13,15H2,1-2H3,(H,23,26)/t17-,19-/m0/s1
• InChIKey: ZKCHWNNRDYKGAO-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N,N-diethyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N,N-diethyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N,N-diethyl-4-[(pyridin-3-ylacetyl)amino]-L-prolinamide

理论计算性质

Provided by Chembridge

• LOG S: -1.22
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.71

JChem

• 摩尔折射率: 105.8692 cm^3
• 极化性: 41.378147 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.531959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3881013
• LogD (pH = 7.4): 0.44980946
• Log P: 1.1755685