5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 654890
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(o2)C(=O)N(C)C)CCC1=O
• InChI: InChI=1S/C20H31N3O4/c1-21(2)19(26)17-6-5-16(27-17)13-22-10-3-8-20(14-22)9-7-18(25)23(15-20)11-4-12-24/h5-6,24H,3-4,7-15H2,1-2H3
• InChIKey: YYAANVBUAMJSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.632788
• LogD (pH = 7.4): -0.9121961
• Log P: -0.39680868
• 摩尔折射率: 103.9067 cm^3
• 极化性: 39.588375 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.14
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6