N-{2-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 651568
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: N1(C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C1CC1)C(=O)CNS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)Nc1ccnc(n1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)19-13-9-20(8-12(13)11-3-4-11)15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,16,18,19)/t12-,13+/m1/s1
• InChIKey: AKDIDTMMSKMZBI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-(2-{(3S*,4R*)-3-cyclopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-2-oxoethyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.967897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5823754
• LogD (pH = 7.4): -0.6941811
• Log P: -0.6522377
• 摩尔折射率: 90.8792 cm^3
• 极化性: 35.013783 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.08
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5