9-[2-(3-fluorophenyl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 479392
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cc(F)ccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C23H29FN4O/c1-18-14-26-21(15-25-18)16-28-17-23(7-5-22(28)29)8-11-27(12-9-23)10-6-19-3-2-4-20(24)13-19/h2-4,13-15H,5-12,16-17H2,1H3
• InChIKey: QBJRPVULTQHQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-fluorophenyl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-fluorophenyl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(3-fluorophenyl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3615363
• LogD (pH = 7.4): 0.3100442
• Log P: 1.7325194
• 摩尔折射率: 111.1023 cm^3
• 极化性: 42.84566 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5