3,7-dimethyl-11-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 406593
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(CN2CC3(N(CCC2)C)CCN(CC3)C)ccc1)c1nccc(c1)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cccn1c1nccc(c1)C
• InChI: InChI=1S/C22H33N5/c1-19-7-10-23-21(16-19)27-13-4-6-20(27)17-26-12-5-11-25(3)22(18-26)8-14-24(2)15-9-22/h4,6-7,10,13,16H,5,8-9,11-12,14-15,17-18H2,1-3H3
• InChIKey: BHAVJHFOWLNHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-{[1-(4-methylpyridin-2-yl)pyrrol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2205684
• LogD (pH = 7.4): -0.31541255
• Log P: 2.544023
• 摩尔折射率: 123.6846 cm^3
• 极化性: 43.75449 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: 2.45
• LOG S: -2.96
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3