(5S)-5-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 694797
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: O=C1NC(=O)[C@@H](N1)CCC(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C16H21N5O3/c1-10-8-17-9-18-14(10)11-4-6-21(7-5-11)13(22)3-2-12-15(23)20-16(24)19-12/h8-9,11-12H,2-7H2,1H3,(H2,19,20,23,24)/t12-/m0/s1
• InChIKey: IZJUVYOQNRKWJO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: (5S)-5-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.636318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60326964
• LogD (pH = 7.4): -0.6056987
• Log P: -0.603214
• 摩尔折射率: 86.0392 cm^3
• 极化性: 32.818336 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.92
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4