3-methyl-7-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 629472
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)COCc1nc3c([nH]1)cccc3C)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H22N4O4/c1-12-4-3-5-13-16(12)20-14(19-13)8-25-9-15(23)22-7-6-18(11-22)10-21(2)17(24)26-18/h3-5H,6-11H2,1-2H3,(H,19,20)
• InChIKey: BZMBNJYZURUTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 11.701837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2660075
• LogD (pH = 7.4): 0.40342122
• Log P: 0.40553704
• 摩尔折射率: 93.0051 cm^3
• 极化性: 37.190998 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4