6-[(5-acetamidothiophen-2-yl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 553046
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: C1(C2(C1)CCN(Cc1sc(NC(=O)C)cc1)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCC2(CC1)CC2C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C25H33N3O3S/c1-18-4-6-20(7-5-18)31-15-14-27(3)24(30)22-16-25(22)10-12-28(13-11-25)17-21-8-9-23(32-21)26-19(2)29/h4-9,22H,10-17H2,1-3H3,(H,26,29)
• InChIKey: UVLYYBFVXVFRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-acetamidothiophen-2-yl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(5-acetamidothiophen-2-yl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[5-(acetylamino)-2-thienyl]methyl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.176194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5897985
• LogD (pH = 7.4): 2.3638608
• Log P: 3.2255619
• 摩尔折射率: 128.3259 cm^3
• 极化性: 49.283783 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.06
• LOG S: -3.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8