2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 418641
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-22-9-6-19(14-22)7-10-23(11-8-19)18(24)13-25-12-17-20-15-4-2-3-5-16(15)21-17/h2-5H,6-14H2,1H3,(H,20,21)
• InChIKey: LZUFUHSSXSXSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(1H-benzimidazol-2-ylmethoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.194315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.726507
• LogD (pH = 7.4): -1.3375946
• Log P: 0.5831095
• 摩尔折射率: 96.4984 cm^3
• 极化性: 38.710846 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.65
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4