8-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 763479
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCC3(CC1)OC(=O)N(C3)C)c(n2C)C
• InChI: InChI=1S/C20H25N3O4/c1-13-17(15-11-14(26-4)5-6-16(15)22(13)3)18(24)23-9-7-20(8-10-23)12-21(2)19(25)27-20/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: ITVDGHJNRSKFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methoxy-1,2-dimethylindole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2608016
• LogD (pH = 7.4): 1.2608017
• Log P: 1.2608017
• 摩尔折射率: 101.7924 cm^3
• 极化性: 39.594578 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2