2-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 490295
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCC(CC1)Oc1ccccc1C)CCNCC2
• InChI: InChI=1S/C22H33N3O2/c1-17-5-3-4-6-20(17)27-18-7-13-25(14-8-18)21(26)19-15-22(16-24(19)2)9-11-23-12-10-22/h3-6,18-19,23H,7-16H2,1-2H3
• InChIKey: ZCYNJAHGZLDKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-3-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4405756
• LogD (pH = 7.4): -2.2203174
• Log P: 1.6949781
• 摩尔折射率: 108.0999 cm^3
• 极化性: 42.472134 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3