8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 321977
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CN(Cc1ccc(F)cc1)C)CC2)C
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CC(=O)N(C2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-21(12-15-3-5-16(20)6-4-15)13-18(25)23-9-7-19(8-10-23)11-17(24)22(2)14-19/h3-6H,7-14H2,1-2H3
• InChIKey: QVJJXONAVPBMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[N-(4-fluorobenzyl)-N-methylglycyl]-2-methyl-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): -0.9506234
• LogD (pH = 7.4): 0.45245892
• Log P: 0.61571205
• 摩尔折射率: 95.0784 cm^3
• 极化性: 36.426994 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4