6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 430412
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C25H29N3O3/c1-2-16-31-21-8-5-6-19(17-21)24(30)28-14-10-25(11-15-28)18-22(25)23(29)27-13-9-20-7-3-4-12-26-20/h2-8,12,17,22H,1,9-11,13-16,18H2,(H,27,29)
• InChIKey: OKFQKPQJYJJHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(allyloxy)benzoyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.209521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2392888
• LogD (pH = 7.4): 2.2827017
• Log P: 2.2832866
• 摩尔折射率: 119.5109 cm^3
• 极化性: 45.979897 Å^3
• 极化表面积: 71.53 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: 1.3
• LOG S: -5.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8