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

• ChemBase编号: 681581
• 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(c(F)ccc1)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1cccc(c1C)F
• InChI: InChI=1S/C20H27FN2O/c1-15-16(3-2-4-18(15)21)13-22-11-9-20(10-12-22)8-7-19(24)23(14-20)17-5-6-17/h2-4,17H,5-14H2,1H3
• InChIKey: XGPJRQWTTKERRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.09928603
• LogD (pH = 7.4): 1.6082273
• Log P: 2.9208739
• 摩尔折射率: 94.2316 cm^3
• 极化性: 36.230602 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
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• 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
• 质子受体: 2
• 质子供体: 0