8-{[(3-fluorophenyl)methyl]carbamoyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 399609
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)NCc1cc(F)ccc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O3/c1-21-12-18(10-15(21)16(23)24)5-7-22(8-6-18)17(25)20-11-13-3-2-4-14(19)9-13/h2-4,9,15H,5-8,10-12H2,1H3,(H,20,25)(H,23,24)
• InChIKey: FXMYLCYQNDETGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(3-fluorophenyl)methyl]carbamoyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[(3-fluorophenyl)methyl]carbamoyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[(3-fluorobenzyl)amino]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.498468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4744217
• LogD (pH = 7.4): -1.475236
• Log P: -1.4744207
• 摩尔折射率: 91.4272 cm^3
• 极化性: 35.07319 Å^3
• 极化表面积: 72.88 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: 1.16
• LOG S: -4.81
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3