7-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 459872
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(Cn3ncnc3)c(cc1)OC)CC2)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H23N5O3/c1-21-10-18(26-17(21)24)5-6-22(11-18)8-14-3-4-16(25-2)15(7-14)9-23-13-19-12-20-23/h3-4,7,12-13H,5-6,8-11H2,1-2H3
• InChIKey: AYSUETVLJBZUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7601373
• LogD (pH = 7.4): 0.011393932
• Log P: 0.7880605
• 摩尔折射率: 108.1551 cm^3
• 极化性: 36.86112 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.36
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5