[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(propan-2-yl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 496379
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(c2nc(C(C)C)ccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cccc(n1)C(C)C)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)17-6-5-7-18(19-17)21-11-15(16(12-21)13-22)10-20(3)8-9-23-4/h5-7,14-16,22H,8-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: BBRQXASVCGIPKM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(propan-2-yl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-isopropylpyridin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(6-isopropylpyridin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6564162
• LogD (pH = 7.4): 0.08935483
• Log P: 1.8402374
• 摩尔折射率: 95.3504 cm^3
• 极化性: 36.540245 Å^3
• 极化表面积: 48.83 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: 0.32
• LOG S: -0.81
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8