(3R)-1-[(4-methoxypyridin-2-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 570153
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: N1(CC([C@](C1)(O)C)(C)C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H22N2O2/c1-13(2)9-16(10-14(13,3)17)8-11-7-12(18-4)5-6-15-11/h5-7,17H,8-10H2,1-4H3/t14-/m0/s1
• InChIKey: KQVLJQVAJDDCJG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(4-methoxypyridin-2-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[(4-methoxypyridin-2-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(4-methoxy-2-pyridinyl)methyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.177098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7592664
• LogD (pH = 7.4): 0.8253563
• Log P: 1.1311225
• 摩尔折射率: 70.6412 cm^3
• 极化性: 28.089895 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.0
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3