N-benzyl-5-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 819787
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(ncc(CN2CC3(OCC2)CCCC3)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C20H26N4O/c1-2-6-17(7-3-1)12-21-19-22-13-18(14-23-19)15-24-10-11-25-20(16-24)8-4-5-9-20/h1-3,6-7,13-14H,4-5,8-12,15-16H2,(H,21,22,23)
• InChIKey: HLQMHWXOGPDFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}pyrimidin-2-amine
• 别名: N-benzyl-5-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.608294
• LogD (pH = 7.4): 2.8297842
• Log P: 2.9271395
• 摩尔折射率: 101.3947 cm^3
• 极化性: 38.44706 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.77
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5