1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(benzyloxy)ethan-1-one

• ChemBase编号: 733682
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-15-20-14-23(13-19(20)12-22-10-6-1-2-7-11-22)21(25)17-26-16-18-8-4-3-5-9-18/h3-5,8-9,19-20,24H,1-2,6-7,10-17H2/t19-,20-/m1/s1
• InChIKey: DPEDMCYXJIKARH-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(benzyloxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(benzyloxy)ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(benzyloxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1204617
• LogD (pH = 7.4): -1.0501924
• Log P: 1.316596
• 摩尔折射率: 103.9391 cm^3
• 极化性: 40.53562 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7