N,N-dimethyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

• ChemBase编号: 781561
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3cc(ccc3)C)CCC2)CC1)N(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-15-6-4-7-16(12-15)13-20-10-5-8-18(17(20)22)9-11-21(14-18)25(23,24)19(2)3/h4,6-7,12H,5,8-11,13-14H2,1-3H3
• InChIKey: KIVLHOPRCRZDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• IUPAC传统名: N,N-dimethyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide
• 别名: N,N-dimethyl-7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0932024
• LogD (pH = 7.4): 1.0932039
• Log P: 1.0932039
• 摩尔折射率: 98.6951 cm^3
• 极化性: 38.947746 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.86
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2