5-{2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 367861
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O4/c1-13-15(18(27)22-19(28)21-13)9-17(26)23-8-2-6-20(11-23)7-5-16(25)24(12-20)10-14-3-4-14/h14H,2-12H2,1H3,(H2,21,22,27,28)
• InChIKey: ICZUHUAKFRQVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6719199
• LogD (pH = 7.4): -0.67314607
• Log P: -0.6719033
• 摩尔折射率: 102.9776 cm^3
• 极化性: 39.32401 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 1.19
• LOG S: -3.05
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4