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

• ChemBase编号: 382576
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3cc(OC)ccc3)CCC2)CC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)26(23,24)21-11-9-18(14-21)8-5-10-20(17(18)22)13-15-6-4-7-16(12-15)25-3/h4,6-7,12H,5,8-11,13-14H2,1-3H3
• InChIKey: VVMYLRBNTINTBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42210975
• LogD (pH = 7.4): 0.4221112
• Log P: 0.42211124
• 摩尔折射率: 100.1171 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: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.29
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2