8-[(8-methoxy-2H-chromen-3-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 686915
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(=O)N(CC2(O1)CCN(CC1=Cc3c(OC1)c(OC)ccc3)CCC2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H26N2O4/c1-21-14-20(26-19(21)23)7-4-9-22(10-8-20)12-15-11-16-5-3-6-17(24-2)18(16)25-13-15/h3,5-6,11H,4,7-10,12-14H2,1-2H3
• InChIKey: XDKASIVARLDNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-methoxy-2H-chromen-3-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(8-methoxy-2H-chromen-3-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(8-methoxy-2H-chromen-3-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0375156
• LogD (pH = 7.4): 0.71472925
• Log P: 1.832981
• 摩尔折射率: 99.5522 cm^3
• 极化性: 38.544212 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.33
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3