2-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 860390
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C12(N=C(NC1=O)C)CCN(CC1(c3ncc(cc3)C)CCNCC1)CC2
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCC2(CC1)N=C(NC2=O)C
• InChI: InChI=1S/C20H29N5O/c1-15-3-4-17(22-13-15)19(5-9-21-10-6-19)14-25-11-7-20(8-12-25)18(26)23-16(2)24-20/h3-4,13,21H,5-12,14H2,1-2H3,(H,23,24,26)
• InChIKey: LLLQSDFJUPTHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.060383
• LogD (pH = 7.4): -3.8177123
• Log P: 0.4487029
• 摩尔折射率: 101.8972 cm^3
• 极化性: 39.699627 Å^3
• 极化表面积: 69.62 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: 5
• 质子供体: 2
• Log P: -1.89
• LOG S: -1.49
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3