N,2-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 601584
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)C1CC2(CN1C)CCNCC2)C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)15-27-20-8-6-5-7-18(20)14-24(3)21(26)19-13-22(16-25(19)4)9-11-23-12-10-22/h5-8,17,19,23H,9-16H2,1-4H3
• InChIKey: AFYJXIPRLDMTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6775334
• LogD (pH = 7.4): -1.436337
• Log P: 2.3404505
• 摩尔折射率: 109.8945 cm^3
• 极化性: 43.276714 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6