(2S)-N-[4-(difluoromethoxy)-2-methylphenyl]-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 414557
• 分子式: C18H23F2N3O4
• 平均质量: 383.3897264
• 单一同位素质量: 383.16566267
• SMILES: C(=O)(N1[C@H](C(=O)N2CCOCC2)CCC1)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N1CCC[C@H]1C(=O)N1CCOCC1)F
• InChI: InChI=1S/C18H23F2N3O4/c1-12-11-13(27-17(19)20)4-5-14(12)21-18(25)23-6-2-3-15(23)16(24)22-7-9-26-10-8-22/h4-5,11,15,17H,2-3,6-10H2,1H3,(H,21,25)/t15-/m0/s1
• InChIKey: OHHKPCMJCUFOPO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(difluoromethoxy)-2-methylphenyl]-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[4-(difluoromethoxy)-2-methylphenyl]-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[4-(difluoromethoxy)-2-methylphenyl]-2-(morpholin-4-ylcarbonyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1249173
• LogD (pH = 7.4): 2.1249173
• Log P: 2.1249173
• 摩尔折射率: 94.9654 cm^3
• 极化性: 35.42545 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4