1-methyl-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 391554
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H28N4O2/c1-23-12-13-24(14-20(23)8-7-17(25)21-11-9-20)19(26)16-6-2-4-15-5-3-10-22-18(15)16/h2,4,6,22H,3,5,7-14H2,1H3,(H,21,25)
• InChIKey: XRXDNCRUYCWUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.33962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3258982
• LogD (pH = 7.4): 0.4200442
• Log P: 1.0179543
• 摩尔折射率: 103.7984 cm^3
• 极化性: 38.716866 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.84
• LOG S: -2.52
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1