N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide

• ChemBase编号: 511465
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)NCC1OC3(CCN(Cc4c(OC)cccc4)CC3)CC1)cc2)C
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C31H35N3O3/c1-33-27-9-5-4-8-25(27)26-19-22(11-12-28(26)33)30(35)32-20-24-13-14-31(37-24)15-17-34(18-16-31)21-23-7-3-6-10-29(23)36-2/h3-12,19,24H,13-18,20-21H2,1-2H3,(H,32,35)
• InChIKey: KQOZZSDQHRYYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide
• IUPAC传统名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-9-methylcarbazole-3-carboxamide
• 别名: N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-9-methyl-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.982513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3777065
• LogD (pH = 7.4): 3.1109405
• Log P: 4.324844
• 摩尔折射率: 147.0152 cm^3
• 极化性: 58.97544 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -7.7
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5