(2S)-2-(hydroxymethyl)-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 686140
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N3O5/c22-12-15-2-1-7-21(15)18(24)19-14-3-5-16(6-4-14)26-13-17(23)20-8-10-25-11-9-20/h3-6,15,22H,1-2,7-13H2,(H,19,24)/t15-/m0/s1
• InChIKey: XIJNOOYUVDFFAY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(hydroxymethyl)-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(hydroxymethyl)-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}pyrrolidine-1-carboxamide
• 别名: (2S)-2-(hydroxymethyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.931215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15755358
• LogD (pH = 7.4): -0.1575537
• Log P: -0.15755358
• 摩尔折射率: 96.1325 cm^3
• 极化性: 36.575794 Å^3
• 极化表面积: 91.34 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: 2
• Log P: -0.96
• LOG S: -2.34
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5