(2S)-2-(methoxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 522909
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-23-13-15-4-3-11-21(15)18(22)20-14-6-8-16(9-7-14)24-17-5-2-10-19-12-17/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,20,22)/t15-/m0/s1
• InChIKey: JNKUJFNIKFSBKR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methoxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(methoxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-(methoxymethyl)-N-[4-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9786309
• LogD (pH = 7.4): 2.0253289
• Log P: 2.0259666
• 摩尔折射率: 91.7297 cm^3
• 极化性: 34.948215 Å^3
• 极化表面积: 63.69 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: 1.51
• LOG S: -2.88
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5