7-(3,5-dimethyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 727527
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H23N3O3/c1-12-5-6-15-14(9-12)13(2)16(20-15)17(23)22-8-4-7-19(11-22)10-21(3)18(24)25-19/h5-6,9,20H,4,7-8,10-11H2,1-3H3
• InChIKey: WCVDFGOMPFIYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,5-dimethyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(3,5-dimethyl-1H-indole-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.744713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3994823
• LogD (pH = 7.4): 2.3994823
• Log P: 2.3994825
• 摩尔折射率: 95.0219 cm^3
• 极化性: 37.07276 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 0.99
• LOG S: -2.54
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1