2-(dimethylamino)-8-[(6-methoxypyridin-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 363415
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cnc(cc1)OC)CC2)N(C)C
• Canonical SMILES: COc1ccc(cn1)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C16H23N5O2/c1-20(2)15-18-14(22)16(19-15)6-8-21(9-7-16)11-12-4-5-13(23-3)17-10-12/h4-5,10H,6-9,11H2,1-3H3,(H,18,19,22)
• InChIKey: RJQXLXBEUWGPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(6-methoxypyridin-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(6-methoxypyridin-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(6-methoxypyridin-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026813
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.354246
• LogD (pH = 7.4): -0.26913595
• Log P: 0.3577334
• 摩尔折射率: 88.0179 cm^3
• 极化性: 33.52192 Å^3
• 极化表面积: 70.06 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: 1
• Log P: 0.45
• LOG S: -1.9
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 4