N-[(3S,4R)-4-propyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 729660
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-3-6-19-14-25(15-22(19)24-17(2)26)13-18-8-10-21(11-9-18)27-16-20-7-4-5-12-23-20/h4-5,7-12,19,22H,3,6,13-16H2,1-2H3,(H,24,26)/t19-,22-/m1/s1
• InChIKey: INTBNWFJFQBFSW-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-propyl-1-[4-(2-pyridinylmethoxy)benzyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.643508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17430715
• LogD (pH = 7.4): 1.5895349
• Log P: 2.6837695
• 摩尔折射率: 106.576 cm^3
• 极化性: 41.96116 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.52
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8