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

• ChemBase编号: 633135
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H33N5O/c1-16-22-9-13-24(16)10-2-17-3-11-25(12-4-17)19(26)18-14-20(15-23-18)5-7-21-8-6-20/h9,13,17-18,21,23H,2-8,10-12,14-15H2,1H3
• InChIKey: NZNLIVIRZDTNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 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: 2
• LogD (pH = 5.5): -7.4444003
• LogD (pH = 7.4): -5.4143324
• Log P: 0.011666481
• 摩尔折射率: 103.089 cm^3
• 极化性: 40.366158 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 0.02
• LOG S: -3.15
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4