6-[2-(4-chloro-2-methylphenoxy)propanoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 377851
• 分子式: C25H30ClN3O3
• 平均质量: 455.977
• 单一同位素质量: 455.19756952
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)C(Oc1c(cc(cc1)Cl)C)C)CC2
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C25H30ClN3O3/c1-17-15-19(26)6-7-22(17)32-18(2)24(31)29-13-9-25(10-14-29)16-21(25)23(30)28-12-8-20-5-3-4-11-27-20/h3-7,11,15,18,21H,8-10,12-14,16H2,1-2H3,(H,28,30)
• InChIKey: ACYQWJBDHQUDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-chloro-2-methylphenoxy)propanoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(4-chloro-2-methylphenoxy)propanoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[2-(4-chloro-2-methylphenoxy)propanoyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.357629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.01467
• LogD (pH = 7.4): 3.0580826
• Log P: 3.0586674
• 摩尔折射率: 123.5165 cm^3
• 极化性: 48.236137 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.41
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7