2-cyclopentyl-9-(4-fluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 479874
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)F)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H29FN2O2/c1-16-14-17(6-7-19(16)23)21(27)24-12-10-22(11-13-24)9-8-20(26)25(15-22)18-4-2-3-5-18/h6-7,14,18H,2-5,8-13,15H2,1H3
• InChIKey: XVFXKNYPZGRWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(4-fluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(4-fluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(4-fluoro-3-methylbenzoyl)-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): 3.166606
• LogD (pH = 7.4): 3.1666067
• Log P: 3.1666067
• 摩尔折射率: 103.7627 cm^3
• 极化性: 39.400658 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2