3-methyl-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 686555
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c2NCCCc2ccc1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C19H25N3O3/c1-21-13-19(25-18(21)24)8-4-11-22(12-9-19)17(23)15-7-2-5-14-6-3-10-20-16(14)15/h2,5,7,20H,3-4,6,8-13H2,1H3
• InChIKey: HFEQLQHBTVYNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 19.353727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0196536
• LogD (pH = 7.4): 2.0210538
• Log P: 2.0210717
• 摩尔折射率: 96.9453 cm^3
• 极化性: 36.060726 Å^3
• 极化表面积: 61.88 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: 1.97
• LOG S: -3.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1