[(3R,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 739716
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN2O2/c22-19-6-4-18(5-7-19)21(8-3-9-21)20(26)24-13-16(17(14-24)15-25)12-23-10-1-2-11-23/h4-7,16-17,25H,1-3,8-15H2/t16-,17-/m1/s1
• InChIKey: ZODQNVUEOKUBNP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-(pyrrolidin-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): -0.97350276
• LogD (pH = 7.4): 0.35788703
• Log P: 2.395335
• 摩尔折射率: 105.0721 cm^3
• 极化性: 40.980278 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: 2.53
• LOG S: -4.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5