(2S,4S)-4-acetamido-N-ethyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 508109
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C=C/c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C19H27N3O3/c1-4-20-19(24)18-12-16(21-14(2)23)13-22(18)11-5-6-15-7-9-17(25-3)10-8-15/h5-10,16,18H,4,11-13H2,1-3H3,(H,20,24)(H,21,23)/b6-5+/t16-,18-/m0/s1
• InChIKey: YMZVHNIXIIOMMO-MMUANNJHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.279884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21908991
• LogD (pH = 7.4): 0.75143045
• Log P: 0.8004327
• 摩尔折射率: 98.6401 cm^3
• 极化性: 37.990486 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: 0.49
• LOG S: -2.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7