1-methyl-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 501753
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H28N4O2/c1-23-10-11-24(14-20(23)7-6-18(25)21-9-8-20)19(26)16-12-15-4-2-3-5-17(15)22-13-16/h12-13H,2-11,14H2,1H3,(H,21,25)
• InChIKey: BETDLSWLVHPNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.096137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7626952
• LogD (pH = 7.4): -0.011286011
• Log P: 0.51921684
• 摩尔折射率: 100.5955 cm^3
• 极化性: 38.44787 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1