7-(cyclopropylmethyl)-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 794981
• 分子式: C17H24F4N2O3
• 平均质量: 380.3776728
• 单一同位素质量: 380.17230552
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)COCC(C(F)F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H24F4N2O3/c18-14(19)17(20,21)11-26-9-13(24)23-7-5-16(10-23)4-1-6-22(15(16)25)8-12-2-3-12/h12,14H,1-11H2
• InChIKey: SQFZZMDNZFPEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 19.803413
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1424057
• LogD (pH = 7.4): 1.1424071
• Log P: 1.1424071
• 摩尔折射率: 84.496 cm^3
• 极化性: 32.2554 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7