3-methyl-8-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 389447
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COCc1nc3c([nH]1)cc(cc3)C)CC2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O4/c1-13-3-4-14-15(9-13)21-16(20-14)10-26-11-17(24)23-7-5-19(6-8-23)12-22(2)18(25)27-19/h3-4,9H,5-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: ZNFJAJDGPLETCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3546404
• LogD (pH = 7.4): 0.46385396
• Log P: 0.46549678
• 摩尔折射率: 97.8705 cm^3
• 极化性: 39.025513 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: 2.14
• LOG S: -3.74
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4