9-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 688002
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c([nH]nc1C)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-15-21-17(23-22-15)13-24-10-7-19(8-11-24)6-5-18(26)25(14-19)12-16-4-2-3-9-20-16/h2-4,9H,5-8,10-14H2,1H3,(H,21,22,23)
• InChIKey: FGSXMOOSQWJKDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.54095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45298308
• LogD (pH = 7.4): 0.7433045
• Log P: 0.7335986
• 摩尔折射率: 100.5092 cm^3
• 极化性: 38.248264 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.9
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4