1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 659078
• 分子式: C21H40N4O
• 平均质量: 364.5685
• 单一同位素质量: 364.32021192
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)CC1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C21H40N4O/c1-19(2)14-17(15-20(3,4)22-19)13-18(26)25-9-7-21(8-10-25)16-23(5)11-12-24(21)6/h17,22H,7-16H2,1-6H3
• InChIKey: JBQJVMLPIWYRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• 别名: 1,4-dimethyl-9-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.5288243
• LogD (pH = 7.4): -3.5028317
• Log P: 0.901241
• 摩尔折射率: 108.7708 cm^3
• 极化性: 43.0178 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2