6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 376906
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C26H31N3O3/c1-2-17-32-22-7-3-6-21(18-22)25(31)29-15-10-26(11-16-29)19-23(26)24(30)28-12-4-5-20-8-13-27-14-9-20/h2-3,6-9,13-14,18,23H,1,4-5,10-12,15-17,19H2,(H,28,30)
• InChIKey: VXHRKJFKONGCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(prop-2-en-1-yloxy)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(allyloxy)benzoyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.277777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.581331
• LogD (pH = 7.4): 2.6962883
• Log P: 2.6980317
• 摩尔折射率: 124.6897 cm^3
• 极化性: 47.820637 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.82
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9