5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 342186
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cc(c(cc1)OC)O
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C17H28N2O2/c1-5-6-14-11-19(12-15(14)18(2)3)10-13-7-8-17(21-4)16(20)9-13/h7-9,14-15,20H,5-6,10-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: XPCYNOYZNWGKOQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.122832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8129447
• LogD (pH = 7.4): 0.4625758
• Log P: 2.2220511
• 摩尔折射率: 87.2489 cm^3
• 极化性: 34.195587 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.98
• LOG S: -2.02
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6