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

• ChemBase编号: 622022
• 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)NCCc1ncccc1)CCN(C(=O)C(Oc1cc(Cl)ccc1)C)CC2
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C24H28ClN3O3/c1-17(31-20-7-4-5-18(25)15-20)23(30)28-13-9-24(10-14-28)16-21(24)22(29)27-12-8-19-6-2-3-11-26-19/h2-7,11,15,17,21H,8-10,12-14,16H2,1H3,(H,27,29)
• InChIKey: QDVYRGPQYCKCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5012486
• LogD (pH = 7.4): 2.5446613
• Log P: 2.5452461
• 摩尔折射率: 118.4753 cm^3
• 极化性: 46.48207 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: 1.84
• LOG S: -5.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7