N-[(3R,4S)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 378866
• 分子式: C14H19ClN4O3S
• 平均质量: 358.84366
• 单一同位素质量: 358.08663917
• SMILES: N1(C(=O)c2nc(ncc2Cl)C)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: Cc1ncc(c(n1)C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)Cl
• InChI: InChI=1S/C14H19ClN4O3S/c1-8-16-5-11(15)13(17-8)14(20)19-6-10(9-3-4-9)12(7-19)18-23(2,21)22/h5,9-10,12,18H,3-4,6-7H2,1-2H3/t10-,12+/m1/s1
• InChIKey: GPCWGZCZUJKRIB-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(5-chloro-2-methylpyrimidine-4-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(5-chloro-2-methyl-4-pyrimidinyl)carbonyl]-4-cyclopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.395094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16147311
• LogD (pH = 7.4): 0.16108042
• Log P: 0.16148165
• 摩尔折射率: 85.9763 cm^3
• 极化性: 33.810562 Å^3
• 极化表面积: 92.26 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: 0.42
• LOG S: -2.17
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3