(3R,4R)-3,4-dimethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 692039
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2C[C@@]([C@@H](C2)C)(O)C)cc1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N2O4S/c1-14-11-18(13-17(14,2)20)12-15-3-5-16(6-4-15)24(21,22)19-7-9-23-10-8-19/h3-6,14,20H,7-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: DLSJTOSQSJCWIB-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[4-(4-morpholinylsulfonyl)benzyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.38859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8880243
• LogD (pH = 7.4): -0.1140049
• Log P: 0.76752514
• 摩尔折射率: 93.54 cm^3
• 极化性: 37.257 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.36
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3