dimethyl({[(3R,4S)-4-(propan-2-yl)-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 453932
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1ncccn1)C(C)C)N(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)Cc1ncccn1)C
• InChI: InChI=1S/C14H25N5O2S/c1-11(2)12-8-19(10-14-15-6-5-7-16-14)9-13(12)17-22(20,21)18(3)4/h5-7,11-13,17H,8-10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: WPGISRFJJQCDCS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3R,4S)-4-(propan-2-yl)-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3R,4S)-4-isopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3R*,4S*)-4-isopropyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.701629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12320579
• LogD (pH = 7.4): 0.27155435
• Log P: 0.28007147
• 摩尔折射率: 86.471 cm^3
• 极化性: 34.6069 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.96
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4