N-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 707609
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H33N3O2/c1-17(26)22-21-8-6-18(7-9-21)12-24-14-19(20(15-24)16-25)13-23-10-4-2-3-5-11-23/h6-9,19-20,25H,2-5,10-16H2,1H3,(H,22,26)/t19-,20-/m1/s1
• InChIKey: MBYIUQIKBVBTCJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.319113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.999828
• LogD (pH = 7.4): -1.787448
• Log P: 1.5015336
• 摩尔折射率: 108.0775 cm^3
• 极化性: 41.362846 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6