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

• ChemBase编号: 343425
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H32N2O2/c1-17-5-7-20(8-6-17)22(9-10-22)21(26)24-14-18(19(15-24)16-25)13-23-11-3-2-4-12-23/h5-8,18-19,25H,2-4,9-16H2,1H3/t18-,19-/m1/s1
• InChIKey: GWYWVSAESHOLRM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0281014
• LogD (pH = 7.4): 0.38579932
• Log P: 2.3047116
• 摩尔折射率: 105.3085 cm^3
• 极化性: 40.884377 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: 2.39
• LOG S: -3.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5