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

• ChemBase编号: 525309
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)Cc2cc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H30N2O2/c1-16-6-5-7-17(10-16)11-20(24)22-13-18(19(14-22)15-23)12-21-8-3-2-4-9-21/h5-7,10,18-19,23H,2-4,8-9,11-15H2,1H3/t18-,19-/m1/s1
• InChIKey: KVLBYJCHRBCJPW-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6633761
• LogD (pH = 7.4): -0.24947546
• Log P: 1.669437
• 摩尔折射率: 98.0352 cm^3
• 极化性: 37.930332 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.42
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5