2-(cyclopropylmethyl)-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 779003
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C18H24N4O3/c23-15-4-6-18(11-22(15)9-13-2-3-13)5-1-7-21(10-18)17(25)14-8-19-12-20-16(14)24/h8,12-13H,1-7,9-11H2,(H,19,20,24)
• InChIKey: ZCYUSNRMFWSBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.153495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5091935
• LogD (pH = 7.4): -0.51582354
• Log P: -0.509102
• 摩尔折射率: 91.4992 cm^3
• 极化性: 35.1348 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 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: -2.12
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3