(2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 420792
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2CCCC2)C1)Cc1onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1onc(c1)C)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-23(5-2)20(26)18-11-16(21-19(25)15-8-6-7-9-15)12-24(18)13-17-10-14(3)22-27-17/h10,15-16,18H,4-9,11-13H2,1-3H3,(H,21,25)/t16-,18-/m0/s1
• InChIKey: XYAWAMFMLQPEAN-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-[(3-methylisoxazol-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.25755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21243836
• LogD (pH = 7.4): 0.9852956
• Log P: 1.0135225
• 摩尔折射率: 104.0158 cm^3
• 极化性: 40.04658 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.39
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7