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

• ChemBase编号: 745830
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H37N3O2/c1-18-5-4-6-22(13-18)24-9-7-21(8-10-24)25-15-19(20(16-25)17-26)14-23(2)11-12-27-3/h4-6,13,19-21,26H,7-12,14-17H2,1-3H3/t19-,20-/m1/s1
• InChIKey: LPHUYJZRBGLBAW-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9670107
• LogD (pH = 7.4): -1.5828829
• Log P: 1.6287875
• 摩尔折射率: 113.8932 cm^3
• 极化性: 43.77175 Å^3
• 极化表面积: 39.18 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: 1.12
• LOG S: -1.89
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8