8-(2,6-dimethylpyridin-4-yl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 670117
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(nc(c1)C)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)12-22-13-19(11-18(22)23)5-7-21(8-6-19)17-9-15(3)20-16(4)10-17/h9-10,14H,5-8,11-13H2,1-4H3
• InChIKey: ZHIXTTNSTZSDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylpyridin-4-yl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,6-dimethylpyridin-4-yl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,6-dimethyl-4-pyridinyl)-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10092086
• LogD (pH = 7.4): 0.19260423
• Log P: 1.8106354
• 摩尔折射率: 93.818 cm^3
• 极化性: 35.94436 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3