(1S,9R)-11-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 582195
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: n12c([C@@H]3CN(C(=O)C4ON=C(C4)Cc4cc5c(OCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1ON=C(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N3O5/c27-22-3-1-2-18-16-6-15(11-26(18)22)10-25(12-16)23(28)21-9-17(24-31-21)7-14-4-5-19-20(8-14)30-13-29-19/h1-5,8,15-16,21H,6-7,9-13H2
• InChIKey: UXZFNUOVKMMTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-{[3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 15.372924
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.130222
• LogD (pH = 7.4): 1.1329741
• Log P: 1.1330093
• 摩尔折射率: 112.8083 cm^3
• 极化性: 42.74827 Å^3
• 极化表面积: 80.67 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: 2.23
• LOG S: -1.61
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 3