(1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-methoxybenzenesulfonamidomethyl)cyclohexane-1-carboxamide

• ChemBase编号: 220920
• 分子式: C25H39N3O4S
• 平均质量: 477.65986
• 单一同位素质量: 477.26612774
• SMILES: S(=O)(=O)(NC[C@@H]1CC[C@@H](C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC[C@@H]1CC[C@H](CC1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H39N3O4S/c1-32-22-11-13-23(14-12-22)33(30,31)27-17-19-7-9-20(10-8-19)25(29)26-18-21-5-4-16-28-15-3-2-6-24(21)28/h11-14,19-21,24,27H,2-10,15-18H2,1H3,(H,26,29)/t19-,20-,21-,24+/m0/s1
• InChIKey: ZKOWOPXRYQYJKH-IBPRQYQWSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-methoxybenzenesulfonamidomethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-methoxybenzenesulfonamidomethyl)cyclohexane-1-carboxamide

登记号

• PubChem SID: 164276830
• PubChem CID: 42507016

理论计算性质

• Acid pKa: 10.495327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53458196
• LogD (pH = 7.4): 0.7861026
• Log P: 2.6147761
• 摩尔折射率: 130.2621 cm^3
• 极化性: 51.823505 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 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