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

• ChemBase编号: 668520
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O2/c21-16-4-1-3-15(18(16)22)11-17(25)24-10-8-20(13-24)7-2-9-23(19(20)26)12-14-5-6-14/h1,3-4,14H,2,5-13H2
• InChIKey: FDZDRENCBKQFOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2692926
• LogD (pH = 7.4): 2.2692938
• Log P: 2.2692938
• 摩尔折射率: 93.9689 cm^3
• 极化性: 35.736336 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4