N-[4-(methylsulfanyl)phenyl]-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 389561
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)SC)OC
• InChI: InChI=1S/C25H32N2O4S/c1-29-21-14-23(31-3)22(30-2)13-17(21)16-27-11-9-25(10-12-27)15-20(25)24(28)26-18-5-7-19(32-4)8-6-18/h5-8,13-14,20H,9-12,15-16H2,1-4H3,(H,26,28)
• InChIKey: GWXRDQNDNHCOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-6-(2,4,5-trimethoxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4730479
• LogD (pH = 7.4): 3.19141
• Log P: 3.7005987
• 摩尔折射率: 130.6299 cm^3
• 极化性: 50.19555 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.8
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4