8-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 558644
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1Cc3c(OC1)c(OC)ccc3)CC2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H24N2O5/c1-20-12-19(26-18(20)23)6-8-21(9-7-19)17(22)14-10-13-4-3-5-15(24-2)16(13)25-11-14/h3-5,14H,6-12H2,1-2H3
• InChIKey: AYRUUDPOGXYMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7866572
• LogD (pH = 7.4): 0.78665733
• Log P: 0.78665733
• 摩尔折射率: 93.863 cm^3
• 极化性: 36.60442 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.34
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 2