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

• ChemBase编号: 525857
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C20H27N5O/c1-16-5-6-18(25(16)17-4-3-9-21-14-17)15-24-11-7-20(8-12-24)19(26)22-10-13-23(20)2/h3-6,9,14H,7-8,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: HJCWESJRGZNXKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.765774
• LogD (pH = 7.4): -0.5794163
• Log P: 0.7561963
• 摩尔折射率: 113.5488 cm^3
• 极化性: 40.40065 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