3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 494841
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C22H32N2O2/c1-23-11-8-22(7-6-21(23)25)9-12-24(13-10-22)16-19-14-17-4-3-5-18(17)15-20(19)26-2/h14-15H,3-13,16H2,1-2H3
• InChIKey: MBMBASFEMIABEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23986386
• LogD (pH = 7.4): 1.3739374
• Log P: 2.9378614
• 摩尔折射率: 105.8622 cm^3
• 极化性: 40.860508 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3