9-[2-(dimethylamino)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 633551
• 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)CN(C)C)CC2)CCc1cnccc1
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)15-19(26)23-12-8-20(9-13-23)7-5-18(25)24(16-20)11-6-17-4-3-10-21-14-17/h3-4,10,14H,5-9,11-13,15-16H2,1-2H3
• InChIKey: ROAPZQKLLFWJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N,N-dimethylglycyl)-2-(2-pyridin-3-ylethyl)-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): -2.0926971
• LogD (pH = 7.4): -0.366201
• Log P: -0.011432471
• 摩尔折射率: 102.0611 cm^3
• 极化性: 39.53861 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.03
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5