N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3-methoxynaphthalene-2-carboxamide

• ChemBase编号: 228062
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)cc2c(cc1OC)cccc2
• Canonical SMILES: COc1cc2ccccc2cc1C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H33N3O3/c1-35-27-18-22-8-3-2-7-21(22)17-25(27)29(34)31-24-13-11-20(12-14-24)28(33)30-19-23-9-6-16-32-15-5-4-10-26(23)32/h2-3,7-8,11-14,17-18,23,26H,4-6,9-10,15-16,19H2,1H3,(H,30,33)(H,31,34)/t23-,26+/m0/s1
• InChIKey: UUBUGWBCOVAQKJ-JYFHCDHNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283972
• PubChem CID: 71755180

理论计算性质

• Acid pKa: 10.9442835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.042527
• LogD (pH = 7.4): 2.3764725
• Log P: 4.2582355
• 摩尔折射率: 140.4625 cm^3
• 极化性: 54.295235 Å^3
• 极化表面积: 70.67 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