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

• ChemBase编号: 750805
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C21H31N5/c1-18-6-7-20(26(18)19-5-4-10-22-15-19)16-25-14-13-24(3)21(17-25)8-11-23(2)12-9-21/h4-7,10,15H,8-9,11-14,16-17H2,1-3H3
• InChIKey: ZOIGSIWTRJNKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-{[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-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): -3.9851904
• LogD (pH = 7.4): -1.1565535
• Log P: 1.5757457
• 摩尔折射率: 118.6142 cm^3
• 极化性: 42.604298 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: 1.7
• LOG S: -2.22
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3