6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 345568
• 分子式: C27H32ClN3O2
• 平均质量: 466.01488
• 单一同位素质量: 465.21830496
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCC1)c1ccc(cc1)Cl)NCCCc1ccncc1
• InChI: InChI=1S/C27H32ClN3O2/c28-22-6-4-21(5-7-22)27(10-2-11-27)25(33)31-17-12-26(13-18-31)19-23(26)24(32)30-14-1-3-20-8-15-29-16-9-20/h4-9,15-16,23H,1-3,10-14,17-19H2,(H,30,32)
• InChIKey: JEHQGQZRSRRYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.426218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6718059
• LogD (pH = 7.4): 3.7867632
• Log P: 3.7885065
• 摩尔折射率: 129.7943 cm^3
• 极化性: 50.577892 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: 2.25
• LOG S: -6.2
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7