1-{2-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 857328
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1)CN1CCCCC1=O
• InChI: InChI=1S/C18H25N5O2/c24-16-4-1-2-9-22(16)12-17(25)23-10-14(13-5-6-13)15(11-23)21-18-19-7-3-8-20-18/h3,7-8,13-15H,1-2,4-6,9-12H2,(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: JECPKBRBMIWDGQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[(3S*,4R*)-3-cyclopropyl-4-(2-pyrimidinylamino)-1-pyrrolidinyl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 14.511146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07093837
• LogD (pH = 7.4): -0.06784937
• Log P: -0.0678098
• 摩尔折射率: 94.6793 cm^3
• 极化性: 35.726448 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: 0.78
• LOG S: -2.37
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5