1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 380964
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C21H33N5O/c1-23-14-15-24(2)21(17-23)7-12-26(13-8-21)20(27)19(25-10-3-4-11-25)18-6-5-9-22-16-18/h5-6,9,16,19H,3-4,7-8,10-15,17H2,1-2H3
• InChIKey: MRLLBPLYIMDTMO-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 1,4-dimethyl-9-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9579973
• LogD (pH = 7.4): -1.7174844
• Log P: 0.23081115
• 摩尔折射率: 108.8211 cm^3
• 极化性: 42.494656 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.04
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3