8-[(2-methoxypyridin-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 582425
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(c(nccc1)OC)CN1CCC2(CN(CC2)C)CC1
• Canonical SMILES: COc1ncccc1CN1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C16H25N3O/c1-18-9-5-16(13-18)6-10-19(11-7-16)12-14-4-3-8-17-15(14)20-2/h3-4,8H,5-7,9-13H2,1-2H3
• InChIKey: YQFSTKXQZJQVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxypyridin-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[(2-methoxypyridin-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-[(2-methoxypyridin-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2861342
• LogD (pH = 7.4): -1.4214728
• Log P: 1.5256313
• 摩尔折射率: 82.1561 cm^3
• 极化性: 31.96496 Å^3
• 极化表面积: 28.6 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: 1.78
• LOG S: -1.72
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3