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

• ChemBase编号: 821332
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H28N2O2/c1-21-9-4-7-20(19(21)23)8-10-22(14-20)13-17-11-15-5-3-6-16(15)12-18(17)24-2/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: CUTMYLMRTMYQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-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): -0.6118799
• LogD (pH = 7.4): 0.8105875
• Log P: 2.7165658
• 摩尔折射率: 96.558 cm^3
• 极化性: 37.174534 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: 2.91
• LOG S: -4.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3