2,5,7-trimethyl-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)quinoline-4-carboxamide

• ChemBase编号: 331071
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: c1(c2c(nc(c1)C)cc(cc2C)C)C(=O)NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C)C
• InChI: InChI=1S/C30H37N3O2/c1-20-15-22(3)28-26(17-23(4)32-27(28)16-20)29(34)31-18-25-9-10-30(35-25)11-13-33(14-12-30)19-24-8-6-5-7-21(24)2/h5-8,15-17,25H,9-14,18-19H2,1-4H3,(H,31,34)
• InChIKey: NNMQQAGJPDZKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)quinoline-4-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)quinoline-4-carboxamide
• 别名: 2,5,7-trimethyl-N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.137253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.954343
• LogD (pH = 7.4): 3.7041008
• Log P: 4.970488
• 摩尔折射率: 141.8775 cm^3
• 极化性: 55.646507 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -7.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5