(1S,9S)-11-[(8-methoxy-2H-chromen-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 452735
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n12c([C@@H]3CN(CC4=Cc5c(OC4)c(OC)ccc5)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H24N2O3/c1-26-20-6-2-4-17-9-16(14-27-22(17)20)11-23-10-15-8-18(13-23)19-5-3-7-21(25)24(19)12-15/h2-7,9,15,18H,8,10-14H2,1H3
• InChIKey: UKFIDRLMQKDKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(8-methoxy-2H-chromen-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[(8-methoxy-2H-chromen-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-[(8-methoxy-2H-chromen-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0483334
• LogD (pH = 7.4): 0.72573096
• Log P: 1.6034077
• 摩尔折射率: 107.876 cm^3
• 极化性: 40.315964 Å^3
• 极化表面积: 42.01 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: 2.84
• LOG S: -4.28
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3