8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 590850
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)OC2(CCN(Cc3cc4c(OC(C4)(C)C)cc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-18(2)11-15-10-14(4-5-16(15)23-18)12-21-8-3-6-19(7-9-21)13-20-17(22)24-19/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: CXNGPKNMGMGMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.05467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73395157
• LogD (pH = 7.4): 0.9037221
• Log P: 2.4129336
• 摩尔折射率: 92.4449 cm^3
• 极化性: 36.104637 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2