9-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 540604
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(Nc2c(C3C1CC=C3)cccc2)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(C1Nc2ccccc2C2C1CC=C2)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C21H26N4O2/c26-19(25-12-8-21(9-13-25)20(27)22-10-11-23-21)18-16-6-3-5-14(16)15-4-1-2-7-17(15)24-18/h1-5,7,14,16,18,23-24H,6,8-13H2,(H,22,27)
• InChIKey: ZCZSDXGZFROYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.998509
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5651388
• LogD (pH = 7.4): -0.08371399
• Log P: 0.12684041
• 摩尔折射率: 105.5742 cm^3
• 极化性: 39.87855 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 1