7-[(4-fluorophenyl)methyl]-2-[(trimethylpyrazin-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 493846
• 分子式: C23H31FN4
• 平均质量: 382.5174432
• 单一同位素质量: 382.25327523
• SMILES: n1c(c(nc(c1C)C)C)CN1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C23H31FN4/c1-17-18(2)26-22(19(3)25-17)14-28-12-10-23(16-28)9-4-11-27(15-23)13-20-5-7-21(24)8-6-20/h5-8H,4,9-16H2,1-3H3
• InChIKey: TZUSPBVWMFUMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[(trimethylpyrazin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[(trimethylpyrazin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6711377
• LogD (pH = 7.4): 0.8639576
• Log P: 2.3698375
• 摩尔折射率: 111.1498 cm^3
• 极化性: 43.081047 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.9
• LOG S: -3.21
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4