7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 519502
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: C(=O)(N1CC2(OC(=O)NC2)CCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C17H20N2O5/c1-11-7-13-14(23-6-5-22-13)8-12(11)15(20)19-4-2-3-17(10-19)9-18-16(21)24-17/h7-8H,2-6,9-10H2,1H3,(H,18,21)
• InChIKey: QKZWFLVVHRJONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.397005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1567541
• LogD (pH = 7.4): 1.1567506
• Log P: 1.1567544
• 摩尔折射率: 85.0774 cm^3
• 极化性: 32.66417 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 1.96
• LOG S: -3.3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 1