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

• ChemBase编号: 430470
• 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)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)C1CC2(CN1C)CCNCC2)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-24-17-21(8-12-23-13-9-21)16-19(24)20(26)25-14-10-22(27-2,11-15-25)18-6-4-3-5-7-18/h3-7,19,23H,8-17H2,1-2H3
• InChIKey: CNODCRGTIPIVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-4-phenylpiperidine-1-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-(4-methoxy-4-phenylpiperidine-1-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 3-[(4-methoxy-4-phenyl-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): -4.99678
• LogD (pH = 7.4): -2.7765217
• Log P: 1.1387734
• 摩尔折射率: 108.0522 cm^3
• 极化性: 42.559013 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: 1.8
• LOG S: -3.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3