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

• ChemBase编号: 581612
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C23H32N2O2/c1-27-21-13-19-5-2-4-18(19)12-20(21)15-24-11-9-23(16-24)8-3-10-25(22(23)26)14-17-6-7-17/h12-13,17H,2-11,14-16H2,1H3
• InChIKey: ZXZUWWXPUIHDRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18325888
• LogD (pH = 7.4): 1.6324935
• Log P: 3.4971433
• 摩尔折射率: 108.5 cm^3
• 极化性: 41.972366 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4