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

• ChemBase编号: 583134
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N1(c2nc(ccc2)C)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
• InChI: InChI=1S/C16H27N3O2/c1-13-5-4-6-16(17-13)19-10-14(15(11-19)12-20)9-18(2)7-8-21-3/h4-6,14-15,20H,7-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: KFVTZOPTTIYJJU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methylpyridin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methylpyridin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methylpyridin-2-yl)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): -4.144737
• LogD (pH = 7.4): -1.2590903
• Log P: 0.59671533
• 摩尔折射率: 86.149 cm^3
• 极化性: 32.858276 Å^3
• 极化表面积: 48.83 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: -0.56
• LOG S: 0.15
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7