1-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 514502
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H30N4O/c1-14-13-15(2)22(17(23)21-14)12-11-20-16-3-5-18(6-4-16)7-9-19-10-8-18/h13,16,19-20H,3-12H2,1-2H3
• InChIKey: CUQAOTMMTYKRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5105762
• LogD (pH = 7.4): -4.0989594
• Log P: 0.91740656
• 摩尔折射率: 94.2636 cm^3
• 极化性: 36.443996 Å^3
• 极化表面积: 56.73 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: 0.93
• LOG S: -2.32
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4