2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide

• ChemBase编号: 777645
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H25N3O3/c1-15-18(13-22)17-4-2-3-5-19(17)24(15)14-20(25)23-16-6-9-27-21(12-16)7-10-26-11-8-21/h2-5,16H,6-12,14H2,1H3,(H,23,25)
• InChIKey: MXBVNUXMGAKSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• IUPAC传统名: 2-(3-cyano-2-methylindol-1-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• 别名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.509501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0921991
• LogD (pH = 7.4): 1.092199
• Log P: 1.0921991
• 摩尔折射率: 102.5566 cm^3
• 极化性: 40.51977 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.53
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3