(2S,4R)-N-ethyl-4-(3-methyloxetane-3-amido)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 738646
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2(COC2)C)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)C1(C)COC1
• InChI: InChI=1S/C21H29N3O3/c1-3-22-19(25)18-12-17(23-20(26)21(2)14-27-15-21)13-24(18)11-7-10-16-8-5-4-6-9-16/h4-10,17-18H,3,11-15H2,1-2H3,(H,22,25)(H,23,26)/b10-7+/t17-,18+/m1/s1
• InChIKey: NREYUMQSTRXFQP-WGDYAQENSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(3-methyloxetane-3-amido)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(3-methyloxetane-3-amido)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[(3-methyloxetan-3-yl)carbonyl]amino}-1-[(2E)-3-phenylprop-2-en-1-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.227838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42645338
• LogD (pH = 7.4): 1.3183402
• Log P: 1.3578016
• 摩尔折射率: 105.9186 cm^3
• 极化性: 40.96218 Å^3
• 极化表面积: 70.67 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: 0.47
• LOG S: -2.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7