(1S,9S)-11-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 737704
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n12c([C@@H]3CN(Cc4sc(nc4)N4CCOCC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O2S/c24-18-3-1-2-17-15-8-14(11-23(17)18)10-21(12-15)13-16-9-20-19(26-16)22-4-6-25-7-5-22/h1-3,9,14-15H,4-8,10-13H2/t14-,15-/m0/s1
• InChIKey: AOOOAYAHUCUBIS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6482607
• LogD (pH = 7.4): 0.10948672
• Log P: 1.1926931
• 摩尔折射率: 104.8045 cm^3
• 极化性: 38.75619 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.82
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3