2-[(3,4-difluorophenyl)methyl]-8-propyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 572480
• 分子式: C18H24F2N2O
• 平均质量: 322.3927664
• 单一同位素质量: 322.18566984
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCC)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O/c1-2-7-21-8-5-18(6-9-21)11-17(23)22(13-18)12-14-3-4-15(19)16(20)10-14/h3-4,10H,2,5-9,11-13H2,1H3
• InChIKey: BIOZJVRZVYWPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-propyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-propyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-propyl-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): -0.85613304
• LogD (pH = 7.4): 0.45719823
• Log P: 2.5193515
• 摩尔折射率: 86.8672 cm^3
• 极化性: 33.04141 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: 3.02
• LOG S: -4.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4