1-{2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 703538
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1ccnc(n1)C)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)14-9-23(18(25)11-22-8-4-5-17(22)24)10-15(14)21-16-6-7-19-13(3)20-16/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: SYLBIEIJDOWHHT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3S,4R)-3-isopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-(2-{(3S*,4R*)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.810051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3159467
• LogD (pH = 7.4): 0.5653144
• Log P: 0.60607857
• 摩尔折射率: 96.8724 cm^3
• 极化性: 36.36703 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5