N-[(3R,4S)-1-(cyclopropanesulfonyl)-4-cyclopropylpyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 365256
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)Nc1ncnc(c1)COC)C1CC1)C1CC1
• Canonical SMILES: COCc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H24N4O3S/c1-23-9-12-6-16(18-10-17-12)19-15-8-20(7-14(15)11-2-3-11)24(21,22)13-4-5-13/h6,10-11,13-15H,2-5,7-9H2,1H3,(H,17,18,19)/t14-,15+/m1/s1
• InChIKey: XOUCQAGFWQTRTA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclopropanesulfonyl)-4-cyclopropylpyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-1-(cyclopropanesulfonyl)-4-cyclopropylpyrrolidin-3-yl]-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(cyclopropylsulfonyl)-3-pyrrolidinyl]-6-(methoxymethyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.238092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2650831
• LogD (pH = 7.4): 0.2799349
• Log P: 0.28012767
• 摩尔折射率: 91.955 cm^3
• 极化性: 35.650955 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.57
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6