(3R,4R)-3-(hydroxymethyl)-N,N-dimethyl-4-(morpholin-4-ylmethyl)pyrrolidine-1-sulfonamide

• ChemBase编号: 599921
• 分子式: C12H25N3O4S
• 平均质量: 307.4096
• 单一同位素质量: 307.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN1CCOCC1)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H25N3O4S/c1-13(2)20(17,18)15-8-11(12(9-15)10-16)7-14-3-5-19-6-4-14/h11-12,16H,3-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: ZAEVKSGPTHHRFD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-(hydroxymethyl)-N,N-dimethyl-4-(morpholin-4-ylmethyl)pyrrolidine-1-sulfonamide
• IUPAC传统名: (3R,4R)-3-(hydroxymethyl)-N,N-dimethyl-4-(morpholin-4-ylmethyl)pyrrolidine-1-sulfonamide
• 别名: (3R*,4R*)-3-(hydroxymethyl)-N,N-dimethyl-4-(4-morpholinylmethyl)-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.415617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2651706
• LogD (pH = 7.4): -2.3080847
• Log P: -2.2608542
• 摩尔折射率: 77.3737 cm^3
• 极化性: 31.124907 Å^3
• 极化表面积: 73.32 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: -2.71
• LOG S: 0.51
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3