6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 400857
• 分子式: C25H32ClN3O3
• 平均质量: 457.99288
• 单一同位素质量: 457.21321958
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC3C(=O)NCCCc2ccncc2)c(cc1OC)Cl
• InChI: InChI=1S/C25H32ClN3O3/c1-31-22-14-19(21(26)15-23(22)32-2)17-29-12-7-25(8-13-29)16-20(25)24(30)28-9-3-4-18-5-10-27-11-6-18/h5-6,10-11,14-15,20H,3-4,7-9,12-13,16-17H2,1-2H3,(H,28,30)
• InChIKey: VHGAQSDBBGQTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-chloro-4,5-dimethoxybenzyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.802544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0002073
• LogD (pH = 7.4): 2.7299547
• Log P: 3.0565598
• 摩尔折射率: 126.4659 cm^3
• 极化性: 49.30176 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.07
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7