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

• ChemBase编号: 414104
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H26N2O3/c1-21-9-4-7-20(19(21)24)8-10-22(13-20)18(23)16-11-14-5-3-6-15(14)12-17(16)25-2/h11-12H,3-10,13H2,1-2H3
• InChIKey: LJNYOSPDWSUFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-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): 2.0731611
• LogD (pH = 7.4): 2.0731616
• Log P: 2.0731616
• 摩尔折射率: 96.8871 cm^3
• 极化性: 36.65479 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2