2-{4-[(3-fluorophenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 627872
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cc(F)ccc2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O3/c1-21-9-10-22(12-15-3-2-4-16(20)11-15)14-19(21)6-5-17(24)23(8-7-19)13-18(25)26/h2-4,11H,5-10,12-14H2,1H3,(H,25,26)
• InChIKey: LAVLARYDDJAEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: [4-(3-fluorobenzyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7797546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8377483
• LogD (pH = 7.4): -1.8442296
• Log P: -1.8333403
• 摩尔折射率: 96.5626 cm^3
• 极化性: 37.279896 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.68
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4