N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 767730
• 分子式: C28H33N3O2S
• 平均质量: 475.64552
• 单一同位素质量: 475.22934831
• SMILES: C1(C2(C1)CCN(Cc1nc(cs1)c1ccccc1)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CC21CCN(CC2)Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C28H33N3O2S/c1-21-8-10-23(11-9-21)33-17-16-30(2)27(32)24-18-28(24)12-14-31(15-13-28)19-26-29-25(20-34-26)22-6-4-3-5-7-22/h3-11,20,24H,12-19H2,1-2H3
• InChIKey: GYXUVSNENSEHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5234272
• LogD (pH = 7.4): 4.219329
• Log P: 4.674009
• 摩尔折射率: 136.7127 cm^3
• 极化性: 54.47847 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8