7-[(3-methylphenyl)methyl]-2-(1-methylpiperidine-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 385420
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)C2CCN(CC2)C)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C23H35N3O/c1-19-5-3-6-20(15-19)16-25-11-4-9-23(17-25)10-14-26(18-23)22(27)21-7-12-24(2)13-8-21/h3,5-6,15,21H,4,7-14,16-18H2,1-2H3
• InChIKey: LXKQNJBHWAYIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(1-methylpiperidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(1-methylpiperidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-[(1-methyl-4-piperidinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.612139
• LogD (pH = 7.4): -0.3585349
• Log P: 2.6893663
• 摩尔折射率: 112.421 cm^3
• 极化性: 43.650906 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.09
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3