1-methyl-3-phenyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 790860
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1n(ccn1)CCC)CC2)C
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-12-26-15-11-23-20(26)17-25-13-9-22(10-14-25)16-19(21(27)24(22)2)18-7-5-4-6-8-18/h4-8,11,15,19H,3,9-10,12-14,16-17H2,1-2H3
• InChIKey: VDIGPDQNDUVTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-[(1-propylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 0.52115536
• LogD (pH = 7.4): 1.8689435
• Log P: 2.0536077
• 摩尔折射率: 108.2285 cm^3
• 极化性: 41.87439 Å^3
• 极化表面积: 41.37 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: 2.73
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5