(1S,9R)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 674970
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n12c([C@@H]3CN(C(=O)Cc4nc(sc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H19N3O2S/c1-11-18-14(10-23-11)6-17(22)19-7-12-5-13(9-19)15-3-2-4-16(21)20(15)8-12/h2-4,10,12-13H,5-9H2,1H3
• InChIKey: SYLNVKOFANLMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33077896
• LogD (pH = 7.4): 0.3321192
• Log P: 0.33213633
• 摩尔折射率: 90.4932 cm^3
• 极化性: 33.586674 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2