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

• ChemBase编号: 724454
• 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(CC1)OCc1ccccc1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCC(CC1)OCc1ccccc1)CCNCC2
• InChI: InChI=1S/C22H33N3O2/c1-24-17-22(9-11-23-12-10-22)15-20(24)21(26)25-13-7-19(8-14-25)27-16-18-5-3-2-4-6-18/h2-6,19-20,23H,7-17H2,1H3
• InChIKey: RCFUJOWDQHQKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)piperidine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(benzyloxy)piperidine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-2-methyl-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): -4.920549
• LogD (pH = 7.4): -2.7002907
• Log P: 1.2150047
• 摩尔折射率: 108.1626 cm^3
• 极化性: 42.559975 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4