2-methyl-3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 426566
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCC(CC1)CCn1ccnc1C)CCNCC2
• InChI: InChI=1S/C21H35N5O/c1-17-23-10-14-25(17)11-3-18-4-12-26(13-5-18)20(27)19-15-21(16-24(19)2)6-8-22-9-7-21/h10,14,18-19,22H,3-9,11-13,15-16H2,1-2H3
• InChIKey: WRZRCDPPMMRDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-3-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-3-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): -6.7537527
• LogD (pH = 7.4): -3.7656586
• Log P: 0.39471442
• 摩尔折射率: 108.3837 cm^3
• 极化性: 42.207726 Å^3
• 极化表面积: 53.4 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: 0.41
• LOG S: -2.27
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4