2-[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 338643
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C)C1)C1CC1)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C20H29N3O3/c1-14(24)22-19-12-23(11-18(19)16-5-6-16)13-20(25)21-10-9-15-3-7-17(26-2)8-4-15/h3-4,7-8,16,18-19H,5-6,9-13H2,1-2H3,(H,21,25)(H,22,24)/t18-,19+/m1/s1
• InChIKey: AGZHQZZQMCYGFO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(3R*,4S*)-3-(acetylamino)-4-cyclopropyl-1-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.289455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.307955
• LogD (pH = 7.4): 0.31834078
• Log P: 0.6575994
• 摩尔折射率: 100.3464 cm^3
• 极化性: 39.274235 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8