[(2S,4R)-4-(dimethylamino)-1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 476602
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H](C[C@H]2CO)N(C)C)cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(cc1)S(=O)(=O)C)N(C)C
• InChI: InChI=1S/C15H24N2O3S/c1-16(2)13-8-14(11-18)17(10-13)9-12-4-6-15(7-5-12)21(3,19)20/h4-7,13-14,18H,8-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: GZALNBVNHDKBGI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[4-(methylsulfonyl)benzyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.10912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1592429
• LogD (pH = 7.4): -0.43399927
• Log P: 0.091462575
• 摩尔折射率: 85.1525 cm^3
• 极化性: 33.97949 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.48
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5