7-methyl-3-(1-methyl-1H-indole-6-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 782972
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc3n(ccc3cc1)C)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H26N4O2/c1-22-11-6-15-4-5-16(14-17(15)22)18(25)24-12-7-20(8-13-24)19(26)21-9-3-10-23(20)2/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: PEYKNYLXVXDRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(1-methyl-1H-indole-6-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-(1-methylindole-6-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(1-methyl-1H-indol-6-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.134474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5753986
• LogD (pH = 7.4): 0.13738587
• Log P: 0.63178116
• 摩尔折射率: 102.1038 cm^3
• 极化性: 39.81921 Å^3
• 极化表面积: 57.58 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: 0.23
• LOG S: -3.29
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 1