N,N-dimethyl-5-{[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}furan-2-carboxamide

• ChemBase编号: 620399
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2ccc(o2)C(=O)N(C)C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-4-11-23-15-20(8-7-18(23)24)9-12-22(13-10-20)14-16-5-6-17(26-16)19(25)21(2)3/h4-6H,1,7-15H2,2-3H3
• InChIKey: HKLVYGIEPPXNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}furan-2-carboxamide
• 别名: 5-[(2-allyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5321821
• LogD (pH = 7.4): 0.21237363
• Log P: 0.80867594
• 摩尔折射率: 102.0657 cm^3
• 极化性: 38.699253 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.65
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5