3-methyl-7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 696068
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cc3c(cc1C)OCCO3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C17H20N2O5/c1-11-7-13-14(23-6-5-22-13)8-12(11)15(20)19-4-3-17(10-19)9-18(2)16(21)24-17/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: MFQMEJWBXAKDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8630676
• LogD (pH = 7.4): 0.8630678
• Log P: 0.8630678
• 摩尔折射率: 85.3295 cm^3
• 极化性: 32.664165 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.77
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 1