4-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

• ChemBase编号: 542626
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c21-19-8-6-16(7-9-19)4-3-5-20(25)23-13-17(18(14-23)15-24)12-22-10-1-2-11-22/h6-9,17-18,24H,1-5,10-15H2/t17-,18-/m1/s1
• InChIKey: KXLXDLZHKFYSHY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
• 别名: [(3R*,4R*)-1-[4-(4-chlorophenyl)butanoyl]-4-(pyrrolidin-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): -1.1642088
• LogD (pH = 7.4): 0.16718087
• Log P: 2.204629
• 摩尔折射率: 102.3998 cm^3
• 极化性: 39.86842 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7