1-(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: 447473
• 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)Cn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15-6-10-21(18(27)20-15)12-16(25)22-11-8-19(13-22)7-3-9-23(17(19)26)14-4-1-2-5-14/h6,10,14H,1-5,7-9,11-13H2,(H,20,24,27)
• InChIKey: YMPQHDSZNMRODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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: 1-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[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: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20663749
• LogD (pH = 7.4): -0.20853871
• Log P: -0.2066112
• 摩尔折射率: 97.5923 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 90.03 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: 0.19
• LOG S: -3.4
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3