5-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 425948
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H26N4O2/c21-14-12(11-19-15(22)20-14)3-8-18-13-1-4-16(5-2-13)6-9-17-10-7-16/h11,13,17-18H,1-10H2,(H2,19,20,21,22)
• InChIKey: OTJALOBXDGWSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.642848
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -6.341252
• LogD (pH = 7.4): -5.3826413
• Log P: -1.0407932
• 摩尔折射率: 84.5563 cm^3
• 极化性: 33.248802 Å^3
• 极化表面积: 82.26 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: 4
• Log P: 1.04
• LOG S: -2.32
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 4