4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 786688
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C12(N(CCN(Cc3c(cc4c(c3)CCC4)OCC)C1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C23H35N3O2/c1-4-28-21-15-19-7-5-6-18(19)14-20(21)16-26-13-12-25(3)23(17-26)9-8-22(27)24(2)11-10-23/h14-15H,4-13,16-17H2,1-3H3
• InChIKey: KCDFFRLHVCWLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6531823
• LogD (pH = 7.4): 0.99371755
• Log P: 2.4846218
• 摩尔折射率: 114.3546 cm^3
• 极化性: 44.229412 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4