9-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 760004
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cc(n(c1C)c1cccnc1)C)C
• InChI: InChI=1S/C22H33N5/c1-18-14-20(19(2)27(18)21-6-5-9-23-15-21)16-26-10-7-22(8-11-26)17-24(3)12-13-25(22)4/h5-6,9,14-15H,7-8,10-13,16-17H2,1-4H3
• InChIKey: XEHXPQAYYIVCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3859477
• LogD (pH = 7.4): -1.0187858
• Log P: 1.8553058
• 摩尔折射率: 123.8864 cm^3
• 极化性: 44.369133 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.63
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3