7-(cyclopropylmethyl)-2-[(2,5-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 372037
• 分子式: C19H24F2N2O
• 平均质量: 334.4034664
• 单一同位素质量: 334.18566984
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(ccc(c2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(C1)CCCN(C2=O)CC1CC1)F
• InChI: InChI=1S/C19H24F2N2O/c20-16-4-5-17(21)15(10-16)12-22-9-7-19(13-22)6-1-8-23(18(19)24)11-14-2-3-14/h4-5,10,14H,1-3,6-9,11-13H2
• InChIKey: UJLCETPVZKYFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(2,5-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(2,5-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2,5-difluorobenzyl)-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): 0.2561416
• LogD (pH = 7.4): 2.0297327
• Log P: 2.9325328
• 摩尔折射率: 89.5884 cm^3
• 极化性: 34.15986 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: 2.94
• LOG S: -4.15
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4