7-(cyclopropylmethyl)-2-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 633074
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2c(=O)[nH]cnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C18H24N4O3/c23-15(8-14-9-19-12-20-16(14)24)22-7-5-18(11-22)4-1-6-21(17(18)25)10-13-2-3-13/h9,12-13H,1-8,10-11H2,(H,19,20,24)
• InChIKey: NWFZJELSVZWURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(4-oxo-3H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.377996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6651126
• LogD (pH = 7.4): -0.66903424
• Log P: -0.66500944
• 摩尔折射率: 91.6532 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.74
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4