6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 372390
• 分子式: C24H27ClFN3O2
• 平均质量: 443.9414832
• 单一同位素质量: 443.17758302
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1ccc(cc1Cl)F)NCCCc1ccncc1
• InChI: InChI=1S/C24H27ClFN3O2/c25-21-15-19(26)4-3-18(21)14-22(30)29-12-7-24(8-13-29)16-20(24)23(31)28-9-1-2-17-5-10-27-11-6-17/h3-6,10-11,15,20H,1-2,7-9,12-14,16H2,(H,28,31)
• InChIKey: BXFMWRLBRJLGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2-chloro-4-fluorophenyl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-chloro-4-fluorophenyl)acetyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.113075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7346644
• LogD (pH = 7.4): 2.8496218
• Log P: 2.851365
• 摩尔折射率: 118.1364 cm^3
• 极化性: 45.48245 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.7
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7