6-[4-(2-methylpropyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 502671
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1)C
• InChI: InChI=1S/C27H35N3O2/c1-20(2)18-22-5-7-23(8-6-22)26(32)30-16-11-27(12-17-30)19-24(27)25(31)29-13-3-4-21-9-14-28-15-10-21/h5-10,14-15,20,24H,3-4,11-13,16-19H2,1-2H3,(H,29,31)
• InChIKey: QILVCAKVYCLHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6973302
• LogD (pH = 7.4): 3.8122876
• Log P: 3.8140311
• 摩尔折射率: 127.8556 cm^3
• 极化性: 49.15279 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7