N,N-dimethyl-5-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 656013
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(ncc(CN2CC3(CCC2)CCOCC3)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCC2(C1)CCOCC2)C
• InChI: InChI=1S/C16H26N4O/c1-19(2)15-17-10-14(11-18-15)12-20-7-3-4-16(13-20)5-8-21-9-6-16/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: FOUUFYOVCYFDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2754301
• LogD (pH = 7.4): 0.48507106
• Log P: 1.5487856
• 摩尔折射率: 86.2006 cm^3
• 极化性: 32.533207 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.53
• LOG S: -1.62
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3