(2S)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 388797
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)Nc2ccc(OCC(=C)C)cc2)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: CC(=C)COc1ccc(cc1)NC(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-15(2)14-27-17-7-5-16(6-8-17)21-20(25)23-9-3-4-18(23)19(24)22-10-12-26-13-11-22/h5-8,18H,1,3-4,9-14H2,2H3,(H,21,25)/t18-/m0/s1
• InChIKey: ABSSGTRFAHLLJW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2-(morpholin-4-ylcarbonyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.926608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6593487
• LogD (pH = 7.4): 1.6593486
• Log P: 1.6593487
• 摩尔折射率: 103.36 cm^3
• 极化性: 39.342205 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.27
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5