[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 530062
• 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(CCOC)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H30N2O2/c1-22(9-10-25-2)13-20-14-23(15-21(20)16-24)12-17-7-8-18-5-3-4-6-19(18)11-17/h3-8,11,20-21,24H,9-10,12-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: ICBAWGGNVMISTR-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-naphthylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5634086
• LogD (pH = 7.4): -0.9075348
• Log P: 1.9113897
• 摩尔折射率: 103.9652 cm^3
• 极化性: 41.785686 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.79
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8