N-[(3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 661168
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1cnc(nc1)COC)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1cnc(nc1)COC
• InChI: InChI=1S/C15H26N4O3S/c1-4-5-13-9-19(10-14(13)18-23(3,20)21)8-12-6-16-15(11-22-2)17-7-12/h6-7,13-14,18H,4-5,8-11H2,1-3H3/t13-,14-/m0/s1
• InChIKey: YKHNHGZQBOFQPC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3R*,4S*)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.5848675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3269116
• LogD (pH = 7.4): 0.08042919
• Log P: 0.2464878
• 摩尔折射率: 89.5224 cm^3
• 极化性: 35.62597 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.89
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7