(3S,4S)-4-(dimethylamino)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 510649
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-18(2,22)10-9-14-5-7-15(8-6-14)11-20-12-16(19(3)4)17(21)13-20/h5-8,16-17,21-22H,9-13H2,1-4H3/t16-,17-/m0/s1
• InChIKey: CXOZJDVGPBOJDF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.159434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5324486
• LogD (pH = 7.4): 0.07540171
• Log P: 1.8542261
• 摩尔折射率: 91.5124 cm^3
• 极化性: 35.917862 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.19
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6