3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 541153
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(ccn1)C)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)Cc1nccn1C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-17(2)14-22(3)9-5-10-25-16-20(27-19(25)26)6-11-24(12-7-20)15-18-21-8-13-23(18)4/h8,13,17H,5-7,9-12,14-16H2,1-4H3
• InChIKey: IABTVFQMZMYCON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7516654
• LogD (pH = 7.4): -1.6736126
• Log P: 1.0411578
• 摩尔折射率: 107.6744 cm^3
• 极化性: 41.865314 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.77
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8