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

• ChemBase编号: 342302
• 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)CC)CC2)CCN(CC(C)C)C
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)OC(=O)N(C2)CCN(CC(C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-5-24-11-8-21-18(24)15-23-9-6-20(7-10-23)16-25(19(26)27-20)13-12-22(4)14-17(2)3/h8,11,17H,5-7,9-10,12-16H2,1-4H3
• InChIKey: YIOWPBLHLDRARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1-ethylimidazol-2-yl)methyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-{2-[isobutyl(methyl)amino]ethyl}-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): -3.3377647
• LogD (pH = 7.4): -0.63553417
• Log P: 1.3380061
• 摩尔折射率: 107.5576 cm^3
• 极化性: 41.865093 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: 2.45
• LOG S: -3.04
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8