[(3R,4R)-1-(3,4-dimethylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 516960
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N2O2/c1-15-6-7-17(10-16(15)2)20(24)22-12-18(19(13-22)14-23)11-21-8-4-3-5-9-21/h6-7,10,18-19,23H,3-5,8-9,11-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: HCFKCGMEVQGZTH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-dimethylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-dimethylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3,4-dimethylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1276425
• LogD (pH = 7.4): 0.29115054
• Log P: 2.202693
• 摩尔折射率: 99.025 cm^3
• 极化性: 37.634018 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4