2-[2-(dimethylamino)ethyl]-9-(5-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 734676
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(cc1)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccc(cn2)C)CCC1=O)C
• InChI: InChI=1S/C20H30N4O2/c1-16-4-5-17(21-14-16)19(26)23-10-8-20(9-11-23)7-6-18(25)24(15-20)13-12-22(2)3/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: IFZQAIGANUEMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(5-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(5-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(5-methylpyridin-2-yl)carbonyl]-2,9-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): -1.9986944
• LogD (pH = 7.4): -0.24333838
• Log P: 0.8560254
• 摩尔折射率: 102.6233 cm^3
• 极化性: 39.254482 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.13
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4