N-[(3R,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 674399
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: N1(c2nc(ccn2)OC)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: COc1ccnc(n1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C13H20N4O3S/c1-20-12-5-6-14-13(15-12)17-7-10(9-3-4-9)11(8-17)16-21(2,18)19/h5-6,9-11,16H,3-4,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: IYMCWLGWBZTWBV-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-methoxy-2-pyrimidinyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.329824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43759742
• LogD (pH = 7.4): 0.48454678
• Log P: 0.4856405
• 摩尔折射率: 79.1986 cm^3
• 极化性: 30.871359 Å^3
• 极化表面积: 84.42 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: 1.68
• LOG S: -2.91
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4