3-methyl-8-(1,3,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 570145
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1n(C)c2c(c1C)cccc2C
• InChI: InChI=1S/C21H27N3O3/c1-14-7-5-8-16-15(2)18(23(4)17(14)16)19(25)24-11-6-9-21(10-12-24)13-22(3)20(26)27-21/h5,7-8H,6,9-13H2,1-4H3
• InChIKey: RCQLWLNWKLWARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(1,3,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(1,3,7-trimethylindole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.683118
• LogD (pH = 7.4): 2.6831183
• Log P: 2.6831183
• 摩尔折射率: 104.784 cm^3
• 极化性: 40.674927 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 1