5-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 640002
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15(10-13-11-20-18(27)21-16(13)25)22-9-7-19(12-22)6-3-8-23(17(19)26)14-4-1-2-5-14/h11,14H,1-10,12H2,(H2,20,21,25,27)
• InChIKey: LDCUILMONTZRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.388424
• LogD (pH = 7.4): -0.3906743
• Log P: -0.3883932
• 摩尔折射率: 97.2345 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3