2-[2-(dimethylamino)ethyl]-8-[6-(propan-2-yl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 467570
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C(C)C)ccc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2cccc(n2)C(C)C)CCC1=O)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)18-7-5-8-19(22-18)24-12-6-10-21(15-24)11-9-20(26)25(16-21)14-13-23(3)4/h5,7-8,17H,6,9-16H2,1-4H3
• InChIKey: DZNMIUPTHLBNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[6-(propan-2-yl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(6-isopropylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(6-isopropyl-2-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2412587
• LogD (pH = 7.4): 1.6845682
• Log P: 2.8920624
• 摩尔折射率: 107.4633 cm^3
• 极化性: 41.236614 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.13
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5