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

• ChemBase编号: 828092
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc[nH]1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C18H26N6O/c25-17-2-5-18(13-24(17)9-3-15-10-19-14-22-15)4-1-8-23(12-18)11-16-20-6-7-21-16/h6-7,10,14H,1-5,8-9,11-13H2,(H,19,22)(H,20,21)
• InChIKey: BWXDTGDMZPZNGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.49509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.447336
• LogD (pH = 7.4): -0.40322056
• Log P: -0.16572246
• 摩尔折射率: 95.6352 cm^3
• 极化性: 36.93212 Å^3
• 极化表面积: 80.91 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: 0.02
• LOG S: -3.02
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5