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

• ChemBase编号: 524816
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)c1ccncc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCOC)C)c1ccncc1
• InChI: InChI=1S/C15H25N3O2/c1-17(7-8-20-2)9-13-10-18(11-14(13)12-19)15-3-5-16-6-4-15/h3-6,13-14,19H,7-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: LYDLTFPDJNJTHS-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.331072
• LogD (pH = 7.4): -2.6113808
• Log P: -0.1291124
• 摩尔折射率: 81.244 cm^3
• 极化性: 31.089258 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: -1.09
• LOG S: 0.55
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7