(3R)-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 476257
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: N1(c2ncc(CS(=O)(=O)C)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H22N2O3S/c1-13(2)9-16(10-14(13,3)17)12-6-5-11(7-15-12)8-20(4,18)19/h5-7,17H,8-10H2,1-4H3/t14-/m0/s1
• InChIKey: JLBNHRLZDMAMEE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.160433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.044383947
• LogD (pH = 7.4): 0.5522383
• Log P: 0.57087123
• 摩尔折射率: 79.9042 cm^3
• 极化性: 31.226526 Å^3
• 极化表面积: 70.5 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: -0.2
• LOG S: -1.21
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3