9-(cyclopropylmethyl)-4-methanesulfonyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 413055
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)C
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)S(=O)(=O)C
• InChI: InChI=1S/C15H27N3O3S/c1-16-9-10-18(22(2,20)21)12-15(16)6-5-14(19)17(8-7-15)11-13-3-4-13/h13H,3-12H2,1-2H3
• InChIKey: URFOXRSVBBGRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-methanesulfonyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-methanesulfonyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(methylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6043413
• LogD (pH = 7.4): -1.14035
• Log P: -0.9441632
• 摩尔折射率: 85.4632 cm^3
• 极化性: 34.258698 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.43
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2