1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 360479
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-14-17-6-8-21(9-7-17)11-18-12-22(13-19(18)15-24)20(25)10-16-4-2-1-3-5-16/h1-5,17-19,23-24H,6-15H2/t18-,19-/m1/s1
• InChIKey: ICOJGWKSCURNFO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]-2-phenylethanone
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(phenylacetyl)pyrrolidin-3-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.14052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.159944
• LogD (pH = 7.4): -1.6115446
• Log P: 0.08430984
• 摩尔折射率: 99.3943 cm^3
• 极化性: 38.624218 Å^3
• 极化表面积: 64.01 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: 0.48
• LOG S: -2.14
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6