(2r,4r)-2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5,7-diazaspiro[3.4]octane-6,8-dione

• ChemBase编号: 844457
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: [C@]12(C(=O)NC(=O)N1)C[C@@H](C(=O)N1CCN(Cc3cc(F)ccc3)CC1)C2
• Canonical SMILES: O=C1NC(=O)[C@@]2(N1)C[C@H](C2)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O3/c19-14-3-1-2-12(8-14)11-22-4-6-23(7-5-22)15(24)13-9-18(10-13)16(25)20-17(26)21-18/h1-3,8,13H,4-7,9-11H2,(H2,20,21,25,26)/t13-,18-
• InChIKey: TWKFBKSBSCXBEV-KTXOBNNYSA-N

名称和登记号

名称

• IUPAC标准名: (2r,4r)-2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5,7-diazaspiro[3.4]octane-6,8-dione
• IUPAC传统名: (2r,4r)-2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5,7-diazaspiro[3.4]octane-6,8-dione
• 别名: (2R,4r)-2-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-5,7-diazaspiro[3.4]octane-6,8-dione

理论计算性质

JChem

• Acid pKa: 9.594873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56806874
• LogD (pH = 7.4): 0.23203017
• Log P: 0.26550853
• 摩尔折射率: 91.6327 cm^3
• 极化性: 35.152443 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.42
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3