N,N-dimethyl-5-({8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 510777
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3/c1-18(2)16(22)14-5-4-13(23-14)11-20-12-17(10-15(20)21)6-8-19(3)9-7-17/h4-5H,6-12H2,1-3H3
• InChIKey: LCFVEYCAAIWMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-({8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N,N-dimethyl-5-[(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5175145
• LogD (pH = 7.4): -1.8823706
• Log P: -0.36714256
• 摩尔折射率: 88.302 cm^3
• 极化性: 33.435448 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.95
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3