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

• ChemBase编号: 558916
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(CN2CCC3(C(=O)NCCN3C)CC2)ccc1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1cccc1CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C20H27N5O/c1-16-5-8-21-18(14-16)25-10-3-4-17(25)15-24-11-6-20(7-12-24)19(26)22-9-13-23(20)2/h3-5,8,10,14H,6-7,9,11-13,15H2,1-2H3,(H,22,26)
• InChIKey: UEPYCBBXCZSTFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.654025
• LogD (pH = 7.4): 0.44705215
• Log P: 1.664514
• 摩尔折射率: 113.7538 cm^3
• 极化性: 39.71992 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.67
• LOG S: -2.35
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3