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

• ChemBase编号: 788115
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-20-12-15(14-6-3-4-7-16(14)20)17(23)22-10-5-8-19(9-11-22)13-21(2)18(24)25-19/h3-4,6-7,12H,5,8-11,13H2,1-2H3
• InChIKey: FUNFIFHVBKTDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(1-methyl-1H-indole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(1-methylindole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(1-methyl-1H-indol-3-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): 1.7362742
• LogD (pH = 7.4): 1.7362744
• Log P: 1.7362744
• 摩尔折射率: 94.8241 cm^3
• 极化性: 37.14718 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: 1.1
• LOG S: -2.63
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 1