6-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 564852
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)CCN1C3CC(C1)CC3)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)CCN1CC2CC1CC2
• InChI: InChI=1S/C24H33N3O2S/c1-30-20-6-3-18(4-7-20)25-23(29)21-15-24(21)9-12-26(13-10-24)22(28)8-11-27-16-17-2-5-19(27)14-17/h3-4,6-7,17,19,21H,2,5,8-16H2,1H3,(H,25,29)
• InChIKey: RAMBDNIBZBUKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(2-azabicyclo[2.2.1]hept-2-yl)propanoyl]-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8150272
• LogD (pH = 7.4): 0.33620688
• Log P: 2.6061182
• 摩尔折射率: 123.5795 cm^3
• 极化性: 47.534504 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5