1-[(2,2-dimethyloxan-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 837554
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: n1c(N2CCC3(N(CC4CC(OCC4)(C)C)CCC3)CC2)cnc2c1cccc2
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C24H34N4O/c1-23(2)16-19(8-15-29-23)18-28-12-5-9-24(28)10-13-27(14-11-24)22-17-25-20-6-3-4-7-21(20)26-22/h3-4,6-7,17,19H,5,8-16,18H2,1-2H3
• InChIKey: FSLDMZWBLLWAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 2-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.018198788
• LogD (pH = 7.4): 0.32946822
• Log P: 3.4768906
• 摩尔折射率: 117.4247 cm^3
• 极化性: 46.719093 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: 3.21
• LOG S: -3.81
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3