2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 434586
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccc(cc1)N1CCCC1=O)CCNCC2
• InChI: InChI=1S/C21H30N4O2/c1-24-15-21(8-10-22-11-9-21)13-18(24)20(27)23-14-16-4-6-17(7-5-16)25-12-2-3-19(25)26/h4-7,18,22H,2-3,8-15H2,1H3,(H,23,27)
• InChIKey: HRMMEFDUBMYHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.357839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5785007
• LogD (pH = 7.4): -3.3304615
• Log P: 0.35892195
• 摩尔折射率: 105.6646 cm^3
• 极化性: 41.218163 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.25
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4