8-(cyclopropylmethyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 687732
• 分子式: C19H24F2N2O
• 平均质量: 334.4034664
• 单一同位素质量: 334.18566984
• SMILES: N1(C(=O)CC2(C1)CCN(CC1CC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)CC1CC1
• InChI: InChI=1S/C19H24F2N2O/c20-16-7-15(8-17(21)9-16)12-23-13-19(10-18(23)24)3-5-22(6-4-19)11-14-1-2-14/h7-9,14H,1-6,10-13H2
• InChIKey: QHDUOEVHJNTURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopropylmethyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(cyclopropylmethyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclopropylmethyl)-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9885387
• LogD (pH = 7.4): 0.21346328
• Log P: 2.4205985
• 摩尔折射率: 89.5366 cm^3
• 极化性: 34.15952 Å^3
• 极化表面积: 23.55 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: 2.98
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4