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

• ChemBase编号: 378211
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-15-18-8-10-22(11-9-18)12-19-13-23(14-20(19)16-25)21(26)7-6-17-4-2-1-3-5-17/h1-5,18-20,24-25H,6-16H2/t19-,20-/m1/s1
• InChIKey: WSHXBGFTXQIVAF-WOJBJXKFSA-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]-3-phenylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]-3-phenylpropan-1-one
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-phenylpropanoyl)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): -2.7153757
• LogD (pH = 7.4): -1.166976
• Log P: 0.5288785
• 摩尔折射率: 103.9953 cm^3
• 极化性: 40.466774 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.0
• LOG S: -2.68
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7