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

• ChemBase编号: 554307
• 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(CC2)CCCn1c(ncc1)C)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)CCCn1ccnc1C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18-23-11-16-26(18)13-6-12-25-14-9-22(10-15-25)17-20(21(27)24(22)2)19-7-4-3-5-8-19/h3-5,7-8,11,16,20H,6,9-10,12-15,17H2,1-2H3
• InChIKey: GTZJPWJCGJNARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-[3-(2-methylimidazol-1-yl)propyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-phenyl-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): -2.7895043
• LogD (pH = 7.4): -0.6511535
• Log P: 1.3613832
• 摩尔折射率: 108.4114 cm^3
• 极化性: 41.79855 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: 2.05
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5