8-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 629739
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(c(Cl)ccc1)F)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C19H26ClFN2O2/c1-25-11-3-8-23-14-19(12-17(23)24)6-9-22(10-7-19)13-15-4-2-5-16(20)18(15)21/h2,4-5H,3,6-14H2,1H3
• InChIKey: DNWQNWWDAKEGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-chloro-2-fluorophenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-chloro-2-fluorobenzyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23951913
• LogD (pH = 7.4): 1.8236359
• Log P: 2.1143482
• 摩尔折射率: 98.0919 cm^3
• 极化性: 37.819378 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6