(3S)-4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 485227
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1[C@H](C(=O)N(CC1)C)C)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(C(=O)[C@@H]2C)C)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C17H28N4O4S/c1-13-16(22)19(2)6-7-20(13)11-15-10-18-17(21(15)8-9-25-3)26(23,24)12-14-4-5-14/h10,13-14H,4-9,11-12H2,1-3H3/t13-/m0/s1
• InChIKey: HOKFLZQGQYNKKJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13591756
• LogD (pH = 7.4): -0.13419066
• Log P: -0.1341686
• 摩尔折射率: 98.9342 cm^3
• 极化性: 39.04118 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.96
• LOG S: 1.21
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7