(5-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 550627
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OCC)CO)N(C)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H32N2O2/c1-6-23-19-8-7-15(9-16(19)13-22)10-21-11-17(14(2)3)18(12-21)20(4)5/h7-9,14,17-18,22H,6,10-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: QUESQGZFTJDWIH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• 别名: (5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2927561
• LogD (pH = 7.4): 0.06761505
• Log P: 2.5241873
• 摩尔折射率: 96.7801 cm^3
• 极化性: 37.892727 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.31
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7