(2S)-2-(methoxymethyl)-N-[2-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 567115
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1c(OCc2ncccc2)cccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-24-14-16-8-6-12-22(16)19(23)21-17-9-2-3-10-18(17)25-13-15-7-4-5-11-20-15/h2-5,7,9-11,16H,6,8,12-14H2,1H3,(H,21,23)/t16-/m0/s1
• InChIKey: PZQPGCXOWUPWEN-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.841159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.166079
• LogD (pH = 7.4): 2.1738381
• Log P: 2.173953
• 摩尔折射率: 96.0425 cm^3
• 极化性: 36.72843 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.24
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6