N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide

• ChemBase编号: 226871
• 分子式: C23H32Cl2N2O2
• 平均质量: 439.41838
• 单一同位素质量: 438.18408363
• SMILES: C1(C(C1)c1ccc(OC(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)(C)C)cc1)(Cl)Cl
• Canonical SMILES: O=C(C(Oc1ccc(cc1)C1CC1(Cl)Cl)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H32Cl2N2O2/c1-22(2,29-18-10-8-16(9-11-18)19-14-23(19,24)25)21(28)26-15-17-6-5-13-27-12-4-3-7-20(17)27/h8-11,17,19-20H,3-7,12-15H2,1-2H3,(H,26,28)/t17-,19?,20+/m0/s1
• InChIKey: LQBJNUPRUZXMRP-JVPALSCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide

登记号

• PubChem SID: 164282781
• PubChem CID: 71754019

理论计算性质

• Acid pKa: 14.266295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1049902
• LogD (pH = 7.4): 2.4245749
• Log P: 4.4782166
• 摩尔折射率: 119.2036 cm^3
• 极化性: 46.441437 Å^3
• 极化表面积: 41.57 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