N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide hydrochloride

• ChemBase编号: 225612
• 分子式: C26H27ClN4O4
• 平均质量: 494.96998
• 单一同位素质量: 494.17208304
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5cc6c(OCCCO6)cc5)cc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)OCCCO2)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C26H26N4O4.ClH/c31-25-4-1-3-21-19-11-17(15-30(21)25)14-29(16-19)24-8-6-20(13-27-24)28-26(32)18-5-7-22-23(12-18)34-10-2-9-33-22;/h1,3-8,12-13,17,19H,2,9-11,14-16H2,(H,28,32);1H
• InChIKey: RJGGKWOKMMVBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide hydrochloride
• IUPAC传统名: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide hydrochloride

登记号

• PubChem SID: 164281522
• PubChem CID: 71753395

理论计算性质

• Acid pKa: 11.823362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7516791
• LogD (pH = 7.4): 2.030408
• Log P: 2.0360768
• 摩尔折射率: 132.2344 cm^3
• 极化性: 48.140118 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds