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

• ChemBase编号: 484214
• 分子式: C23H22ClN3O4
• 平均质量: 439.89148
• 单一同位素质量: 439.12988388
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H22ClN3O4/c1-13-18(25-23(31-13)16-6-20-21(7-17(16)24)30-12-29-20)11-26-8-14-5-15(10-26)19-3-2-4-22(28)27(19)9-14/h2-4,6-7,14-15H,5,8-12H2,1H3
• InChIKey: TZZXASBXKULTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-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-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-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): -0.19888644
• LogD (pH = 7.4): 1.5688336
• Log P: 2.3026404
• 摩尔折射率: 127.8458 cm^3
• 极化性: 44.892365 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.7
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3