3,5-dimethoxy-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 349791
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1OC2(CCN(Cc3ncccc3)CC2)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O4/c1-29-21-13-18(14-22(15-21)30-2)23(28)26-16-20-6-7-24(31-20)8-11-27(12-9-24)17-19-5-3-4-10-25-19/h3-5,10,13-15,20H,6-9,11-12,16-17H2,1-2H3,(H,26,28)
• InChIKey: WVQCSCQPQMFYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 3,5-dimethoxy-N-{[8-(2-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.188231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8832356
• LogD (pH = 7.4): 0.89081186
• Log P: 1.6896561
• 摩尔折射率: 118.4884 cm^3
• 极化性: 46.07078 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.8
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5