2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 693325
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc3c(OC(C3)(C)C)cc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-18(2)11-15-10-14(4-5-16(15)23-18)12-21-9-7-19(13-21)6-3-8-20-17(19)22/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: RSTCHGCXFCIMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.280721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1354852
• LogD (pH = 7.4): 0.22388992
• Log P: 2.2222445
• 摩尔折射率: 91.1467 cm^3
• 极化性: 35.409554 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2