1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 659958
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c2c([nH]c1COCC(=O)N1CC3(OCC1)CNCCOC3)cccc2C
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H26N4O4/c1-14-3-2-4-15-18(14)22-16(21-15)9-26-10-17(24)23-6-8-27-19(12-23)11-20-5-7-25-13-19/h2-4,20H,5-13H2,1H3,(H,21,22)
• InChIKey: PLWKYZAPGCTXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 4-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 11.702569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1419396
• LogD (pH = 7.4): -1.5134082
• Log P: 0.022392867
• 摩尔折射率: 99.0372 cm^3
• 极化性: 40.0255 Å^3
• 极化表面积: 88.71 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: 6
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 4