2-[2-(dimethylamino)ethyl]-9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 724147
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc3c(c1)CCC3)OC)CC2)CCN(C)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C24H37N3O2/c1-25(2)13-14-27-18-24(8-7-23(27)28)9-11-26(12-10-24)17-21-15-19-5-4-6-20(19)16-22(21)29-3/h15-16H,4-14,17-18H2,1-3H3
• InChIKey: AWTFKHGKLFHVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1637886
• LogD (pH = 7.4): 0.3152622
• Log P: 2.6678448
• 摩尔折射率: 119.1263 cm^3
• 极化性: 46.073025 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6