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

• ChemBase编号: 610280
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(c(cc1C)CN1CCC2(C(=O)NCCN2C)CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1cc(n(c1C)Cc1cccnc1)C
• InChI: InChI=1S/C22H31N5O/c1-17-13-20(18(2)27(17)15-19-5-4-8-23-14-19)16-26-10-6-22(7-11-26)21(28)24-9-12-25(22)3/h4-5,8,13-14H,6-7,9-12,15-16H2,1-3H3,(H,24,28)
• InChIKey: XNJHCNKPBONPON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.684157
• LogD (pH = 7.4): -0.7008006
• Log P: 1.1022712
• 摩尔折射率: 113.3367 cm^3
• 极化性: 43.23704 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.77
• LOG S: -1.34
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4