1-(4-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 642437
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H30N2O3/c1-15(24)17-4-2-16(3-5-17)10-22-12-18(19(13-22)14-23)11-21-8-6-20(25)7-9-21/h2-5,18-20,23,25H,6-14H2,1H3/t18-,19-/m1/s1
• InChIKey: ZAMYRWKXUBYOSG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-[4-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl}methyl)phenyl]ethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -0.35

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.948685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7833176
• LogD (pH = 7.4): -2.2899756
• Log P: -0.15540443
• 摩尔折射率: 100.5986 cm^3
• 极化性: 38.991478 Å^3
• 极化表面积: 64.01 Å^2