7-[(8-methoxy-2H-chromen-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 374590
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(=O)N(CC2(O1)CN(CC1=Cc3c(OC1)c(OC)ccc3)CC2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H22N2O4/c1-19-11-18(24-17(19)21)6-7-20(12-18)9-13-8-14-4-3-5-15(22-2)16(14)23-10-13/h3-5,8H,6-7,9-12H2,1-2H3
• InChIKey: BZYTZSIHAGQBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(8-methoxy-2H-chromen-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(8-methoxy-2H-chromen-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(8-methoxy-2H-chromen-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.34
• LOG S: -2.6
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.0574168
• LogD (pH = 7.4): 0.68147
• Log P: 1.2556585
• 摩尔折射率: 90.0422 cm^3
• 极化性: 34.868507 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0