1-methoxy-8-[(3-phenoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 561021
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C2(CCN(Cc3cc(Oc4ccccc4)ccc3)CC2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-26-24-21(25)10-11-22(24)12-14-23(15-13-22)17-18-6-5-9-20(16-18)27-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3
• InChIKey: HCAMHGBLRNFDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[(3-phenoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[(3-phenoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-(3-phenoxybenzyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30183506
• LogD (pH = 7.4): 2.0756223
• Log P: 2.9705048
• 摩尔折射率: 104.6989 cm^3
• 极化性: 41.03799 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5