(1R,9S)-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 697886
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n12c([C@H]3CN(C(=O)c4cc5c(nc4)CCCC5)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O2/c25-20-7-3-6-19-17-8-14(12-24(19)20)11-23(13-17)21(26)16-9-15-4-1-2-5-18(15)22-10-16/h3,6-7,9-10,14,17H,1-2,4-5,8,11-13H2/t14-,17+/m0/s1
• InChIKey: QTELMNLRRYCRKH-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,9S)-11-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2499913
• LogD (pH = 7.4): 1.2921933
• Log P: 1.2927608
• 摩尔折射率: 102.0662 cm^3
• 极化性: 37.54677 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.16
• LOG S: -2.74
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1