[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 833706
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C21H30N2O2/c1-4-22(2)12-19-13-23(14-20(19)15-24)11-16-5-6-18-10-21(25-3)8-7-17(18)9-16/h5-10,19-20,24H,4,11-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: YQOJNPSWLVCAML-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(6-methoxy-2-naphthyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.433303
• LogD (pH = 7.4): -0.9111362
• Log P: 2.157502
• 摩尔折射率: 104.1335 cm^3
• 极化性: 41.767788 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: 2.56
• LOG S: -2.88
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7