N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 227526
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C(=O)(c1cc2c(c(c1)OC)OCCO2)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H33N3O5/c1-33-23-15-20(16-24-25(23)35-14-13-34-24)27(32)29-21-9-7-18(8-10-21)26(31)28-17-19-5-4-12-30-11-3-2-6-22(19)30/h7-10,15-16,19,22H,2-6,11-14,17H2,1H3,(H,28,31)(H,29,32)/t19-,22+/m0/s1
• InChIKey: UQGIVVHSPQUXLE-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide

登记号

• PubChem SID: 164283436
• PubChem CID: 71754655

理论计算性质

• Acid pKa: 11.347266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43387926
• LogD (pH = 7.4): 0.89997387
• Log P: 2.8090374
• 摩尔折射率: 134.9697 cm^3
• 极化性: 51.093582 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds