3-[(4-methanesulfonylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 633880
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-20-11-3-10-19-17(22)18(20)8-12-21(13-9-18)14-15-4-6-16(7-5-15)25(2,23)24/h4-7H,3,8-14H2,1-2H3,(H,19,22)
• InChIKey: NEFBNFJVDBSXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methanesulfonylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(4-methanesulfonylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[4-(methylsulfonyl)benzyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.127013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0807405
• LogD (pH = 7.4): -1.2445569
• Log P: -0.20694405
• 摩尔折射率: 99.7951 cm^3
• 极化性: 39.369328 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.49
• LOG S: -2.76
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3