7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 400396
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc3c(OC(C3)(C)C)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H24N2O3/c1-17(2)9-14-8-13(4-5-15(14)22-17)10-20-7-6-18(12-20)11-19(3)16(21)23-18/h4-5,8H,6-7,9-12H2,1-3H3
• InChIKey: WXCVUTDUXORYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5819956
• LogD (pH = 7.4): 1.1921349
• Log P: 2.059287
• 摩尔折射率: 87.8316 cm^3
• 极化性: 34.265198 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.44
• LOG S: -2.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2