8-[(2-aminopyridin-3-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 584258
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(nccc1)N)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C20H28N6O/c21-19-16(3-1-8-23-19)12-25-9-2-6-20(13-25)7-4-18(27)26(14-20)10-5-17-11-22-15-24-17/h1,3,8,11,15H,2,4-7,9-10,12-14H2,(H2,21,23)(H,22,24)
• InChIKey: GAKOHFUMEVOLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-amino-3-pyridinyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0875347
• LogD (pH = 7.4): -0.5343714
• Log P: 0.42744026
• 摩尔折射率: 106.2104 cm^3
• 极化性: 40.35209 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.44
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5