2-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 401518
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1(c(c(cc1C)CN1CC2(CC1)CCNCC2)C)Cc1cnccc1
• Canonical SMILES: Cc1cc(c(n1Cc1cccnc1)C)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C21H30N4/c1-17-12-20(18(2)25(17)14-19-4-3-8-23-13-19)15-24-11-7-21(16-24)5-9-22-10-6-21/h3-4,8,12-13,22H,5-7,9-11,14-16H2,1-2H3
• InChIKey: MTQVQBLKVSGZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7030377
• LogD (pH = 7.4): -3.0825388
• Log P: 2.132953
• 摩尔折射率: 104.6522 cm^3
• 极化性: 40.214355 Å^3

Provided by Chembridge

• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.14