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

• ChemBase编号: 781140
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(c(CN2CCC3(N(CCN(C3)C)C)CC2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cccc1CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C22H32N4O/c1-23-15-16-24(2)22(18-23)10-13-25(14-11-22)17-20-5-4-12-26(20)19-6-8-21(27-3)9-7-19/h4-9,12H,10-11,13-18H2,1-3H3
• InChIKey: BCAHBLGYUMHKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{[1-(4-methoxyphenyl)pyrrol-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-{[1-(4-methoxyphenyl)-1H-pyrrol-2-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): -3.3326197
• LogD (pH = 7.4): -0.16340013
• Log P: 2.4361856
• 摩尔折射率: 122.0846 cm^3
• 极化性: 44.247746 Å^3
• 极化表面积: 23.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.06
• 极化表面积: 23.88 Å^2
• 可自由旋转的化学键: 4