2-cyclopropyl-8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 535153
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(Cc1ccc(F)cc1)C)CCC2)C1CC1
• Canonical SMILES: CN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O2/c1-24(13-17-3-5-18(23)6-4-17)14-21(28)25-12-2-10-22(15-25)11-9-20(27)26(16-22)19-7-8-19/h3-6,19H,2,7-16H2,1H3
• InChIKey: HSYYQQNZMCEEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[N-(4-fluorobenzyl)-N-methylglycyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11543094
• LogD (pH = 7.4): 1.518504
• Log P: 1.6817527
• 摩尔折射率: 106.7366 cm^3
• 极化性: 41.214966 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5