2-(cyclopropylmethyl)-8-[2-(3-fluorophenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 585146
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1cc(F)ccc1)CCC2)CC1CC1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H27FN2O3/c22-17-3-1-4-18(11-17)27-13-20(26)23-10-2-8-21(14-23)9-7-19(25)24(15-21)12-16-5-6-16/h1,3-4,11,16H,2,5-10,12-15H2
• InChIKey: SZKJWMZZDDRCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(3-fluorophenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(3-fluorophenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(3-fluorophenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.581064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.897697
• LogD (pH = 7.4): 1.8976973
• Log P: 1.8976973
• 摩尔折射率: 99.3879 cm^3
• 极化性: 38.55573 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5