2-cyclobutyl-1-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 492213
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)CC2CCC2)C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)Nc1ncccn1)CC1CCC1
• InChI: InChI=1S/C17H24N4O/c22-16(9-12-3-1-4-12)21-10-14(13-5-6-13)15(11-21)20-17-18-7-2-8-19-17/h2,7-8,12-15H,1,3-6,9-11H2,(H,18,19,20)/t14-,15+/m1/s1
• InChIKey: WYXLAIMDCKGZBZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone
• 别名: N-[(3R*,4S*)-1-(cyclobutylacetyl)-4-cyclopropyl-3-pyrrolidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.511182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5520631
• LogD (pH = 7.4): 1.5551525
• Log P: 1.5551921
• 摩尔折射率: 86.0581 cm^3
• 极化性: 32.64513 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5