N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 682898
• 分子式: C23H36FN3O
• 平均质量: 389.5498432
• 单一同位素质量: 389.28424101
• SMILES: N1(C(C(=O)NC(Cc2ccc(F)cc2)(C)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NC(Cc1ccc(cc1)F)(C)C)CCN(CC2)C
• InChI: InChI=1S/C23H36FN3O/c1-5-12-27-17-23(10-13-26(4)14-11-23)16-20(27)21(28)25-22(2,3)15-18-6-8-19(24)9-7-18/h6-9,20H,5,10-17H2,1-4H3,(H,25,28)
• InChIKey: ZLFFCLOQSZAFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.027234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1363354
• LogD (pH = 7.4): -0.56684965
• Log P: 3.4210358
• 摩尔折射率: 113.3861 cm^3
• 极化性: 44.087048 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.94
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6