N-[2-(3-methoxyphenyl)ethyl]-6-[4-(methylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 317089
• 分子式: C25H30N2O3S
• 平均质量: 438.5823
• 单一同位素质量: 438.19771383
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)c1ccc(SC)cc1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C25H30N2O3S/c1-30-20-5-3-4-18(16-20)10-13-26-23(28)22-17-25(22)11-14-27(15-12-25)24(29)19-6-8-21(31-2)9-7-19/h3-9,16,22H,10-15,17H2,1-2H3,(H,26,28)
• InChIKey: LVDBCGVIPDDQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-6-[4-(methylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-6-[4-(methylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-6-[4-(methylthio)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.389924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3681026
• LogD (pH = 7.4): 3.3681028
• Log P: 3.3681028
• 摩尔折射率: 125.8418 cm^3
• 极化性: 48.321167 Å^3
• 极化表面积: 58.64 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: 2.28
• LOG S: -5.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5