1-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 402709
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(=O)n(CC(=O)N2CC3(N(CC2)C)CCN(CC3)C)cccn1
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C16H25N5O2/c1-18-8-4-16(5-9-18)13-21(11-10-19(16)2)14(22)12-20-7-3-6-17-15(20)23/h3,6-7H,4-5,8-13H2,1-2H3
• InChIKey: KAYKAPVNZOSPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.206646
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.4352913
• LogD (pH = 7.4): -3.1267164
• Log P: -1.5066432
• 摩尔折射率: 89.0665 cm^3
• 极化性: 33.98558 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.63
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2