7-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 833697
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H22N2O3/c1-12-4-5-15-14(8-12)13(2)16(22-15)9-20-7-3-6-18(11-20)10-19-17(21)23-18/h4-5,8H,3,6-7,9-11H2,1-2H3,(H,19,21)
• InChIKey: LIJGPYHPKMDRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.943658
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.10777154
• LogD (pH = 7.4): 1.6123413
• Log P: 2.8795722
• 摩尔折射率: 87.5507 cm^3
• 极化性: 34.928406 Å^3
• 极化表面积: 54.71 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: 3.32
• LOG S: -3.32
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 2