2-cyclopropyl-9-[(4-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 602223
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)F)C)CC2)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27FN2O/c1-15-12-17(21)3-2-16(15)13-22-10-8-20(9-11-22)7-6-19(24)23(14-20)18-4-5-18/h2-3,12,18H,4-11,13-14H2,1H3
• InChIKey: FPRFHZHZBPECDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(4-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(4-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(4-fluoro-2-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.097867735
• LogD (pH = 7.4): 1.6102288
• Log P: 2.9208739
• 摩尔折射率: 94.2316 cm^3
• 极化性: 36.229214 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3