6-(5-chloro-2-fluorobenzoyl)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase编号: 358688
• 分子式: C26H28ClF2N3O2
• 平均质量: 487.9692264
• 单一同位素质量: 487.18381127
• SMILES: C1(C2(C1)CCN(C(=O)c1c(ccc(c1)Cl)F)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C26H28ClF2N3O2/c27-19-4-5-23(29)21(15-19)24(33)31-8-6-26(7-9-31)16-22(26)25(34)32-12-10-30(11-13-32)17-18-2-1-3-20(28)14-18/h1-5,14-15,22H,6-13,16-17H2
• InChIKey: XARNXAHJPIJYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-chloro-2-fluorobenzoyl)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(5-chloro-2-fluorobenzoyl)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• 别名: 6-(5-chloro-2-fluorobenzoyl)-1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7355964
• LogD (pH = 7.4): 3.5383968
• Log P: 3.56914
• 摩尔折射率: 128.0491 cm^3
• 极化性: 48.49745 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.68
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4