2-(4-methoxyphenyl)-N-[(3S,5S)-1-methyl-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 701951
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)Cc1ccc(cc1)OC)C)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H27N3O4/c1-21-13-15(12-17(21)19(24)22-7-9-26-10-8-22)20-18(23)11-14-3-5-16(25-2)6-4-14/h3-6,15,17H,7-13H2,1-2H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: VWLUADVCMFOFDS-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[(3S,5S)-1-methyl-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[(3S,5S)-1-methyl-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[(3S,5S)-1-methyl-5-(morpholin-4-ylcarbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3910885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4878638
• LogD (pH = 7.4): -0.17646834
• Log P: -0.05124866
• 摩尔折射率: 97.6534 cm^3
• 极化性: 38.14396 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5