2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 599987
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C12(C(=O)NCCC2)CN(Cc2c(cc3c(c2)CCC3)OCC)CC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C20H28N2O2/c1-2-24-18-12-16-6-3-5-15(16)11-17(18)13-22-10-8-20(14-22)7-4-9-21-19(20)23/h11-12H,2-10,13-14H2,1H3,(H,21,23)
• InChIKey: GWUFVJPSUBXMKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.215343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43714878
• LogD (pH = 7.4): 1.0555218
• Log P: 2.8496978
• 摩尔折射率: 96.4099 cm^3
• 极化性: 37.174377 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4