6-[2-(3-chlorophenoxy)propanoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 349271
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)C(Oc1cc(Cl)ccc1)C)CC2
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCC2(CC1)CC2C(=O)NCc1cccc(n1)C)C
• InChI: InChI=1S/C24H28ClN3O3/c1-16-5-3-7-19(27-16)15-26-22(29)21-14-24(21)9-11-28(12-10-24)23(30)17(2)31-20-8-4-6-18(25)13-20/h3-8,13,17,21H,9-12,14-15H2,1-2H3,(H,26,29)
• InChIKey: BYEXBPYTMBDDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-chlorophenoxy)propanoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(3-chlorophenoxy)propanoyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[2-(3-chlorophenoxy)propanoyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.101964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3531997
• LogD (pH = 7.4): 2.4383984
• Log P: 2.4396036
• 摩尔折射率: 118.3674 cm^3
• 极化性: 46.405552 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.44
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6