(3S,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 486980
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)Cc1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H]([C@H](C1)O)N1CCCC1)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-22-16-8-17(23-2)13(18)7-12(16)9-19-10-14(15(21)11-19)20-5-3-4-6-20/h7-8,14-15,21H,3-6,9-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: ZOIHJFMHLNXHQK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(5-chloro-2,4-dimethoxybenzyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3971089
• LogD (pH = 7.4): 0.116097316
• Log P: 1.8856939
• 摩尔折射率: 91.5557 cm^3
• 极化性: 36.04245 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.78
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5