2-(9-{[(3-fluorophenyl)methyl]carbamoyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid

• ChemBase编号: 611332
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCc1cc(F)ccc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)NCc2cccc(c2)F)CCC1=O
• InChI: InChI=1S/C19H24FN3O4/c20-15-3-1-2-14(10-15)11-21-18(27)22-8-6-19(7-9-22)5-4-16(24)23(13-19)12-17(25)26/h1-3,10H,4-9,11-13H2,(H,21,27)(H,25,26)
• InChIKey: UZBDDDCOCVGYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9-{[(3-fluorophenyl)methyl]carbamoyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid
• IUPAC传统名: (9-{[(3-fluorophenyl)methyl]carbamoyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid
• 别名: (9-{[(3-fluorobenzyl)amino]carbonyl}-3-oxo-2,9-diazaspiro[5.5]undec-2-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8126664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1530739
• LogD (pH = 7.4): -2.7196271
• Log P: 0.53689605
• 摩尔折射率: 95.9084 cm^3
• 极化性: 36.65982 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4