2-[(3-methoxyphenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide

• ChemBase编号: 454849
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)26(23,24)21-9-7-18(8-10-21)12-17(22)20(14-18)13-15-5-4-6-16(11-15)25-3/h4-6,11H,7-10,12-14H2,1-3H3
• InChIKey: JHETYOCQIVENOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide
• 别名: 2-(3-methoxybenzyl)-N,N-dimethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08982465
• LogD (pH = 7.4): -0.08982314
• Log P: -0.08982313
• 摩尔折射率: 100.0653 cm^3
• 极化性: 39.72159 Å^3
• 极化表面积: 70.16 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: 0.1
• LOG S: -3.38
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3