2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole

• ChemBase编号: 864784
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC2N(CC1)CCC2)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H30N4O3S/c1-25-10-9-22-17(11-19-18(22)26(23,24)14-15-4-5-15)13-20-7-8-21-6-2-3-16(21)12-20/h11,15-16H,2-10,12-14H2,1H3
• InChIKey: YPVHTAKMXZVQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-cyclopropylmethanesulfonyl-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(2-methoxyethyl)imidazole
• 别名: 2-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8277824
• LogD (pH = 7.4): -0.0611056
• Log P: 0.6628834
• 摩尔折射率: 101.9704 cm^3
• 极化性: 40.423656 Å^3
• 极化表面积: 67.67 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: 1.05
• LOG S: 0.49
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7