4-[(4-methanesulfonylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 530395
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S(=O)(=O)(c1ccc(CN2CC3(N(CC2)C)CCN(CC3)C)cc1)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H29N3O2S/c1-19-10-8-18(9-11-19)15-21(13-12-20(18)2)14-16-4-6-17(7-5-16)24(3,22)23/h4-7H,8-15H2,1-3H3
• InChIKey: NWLYZSZNTYYDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methanesulfonylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(4-methanesulfonylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[4-(methylsulfonyl)benzyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9974842
• LogD (pH = 7.4): -1.9105289
• Log P: 0.55264556
• 摩尔折射率: 99.9951 cm^3
• 极化性: 39.680374 Å^3
• 极化表面积: 43.86 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: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -0.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3