1-methyl-2-(morpholin-4-yl)-5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 435539
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC3N(CC1)CCC3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H27N5O2/c1-22-18-5-4-15(13-17(18)21-20(22)24-9-11-27-12-10-24)19(26)25-8-7-23-6-2-3-16(23)14-25/h4-5,13,16H,2-3,6-12,14H2,1H3
• InChIKey: MPVSDDRBWSWBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3735461
• LogD (pH = 7.4): 0.49677488
• Log P: 1.66765
• 摩尔折射率: 104.9747 cm^3
• 极化性: 40.660892 Å^3
• 极化表面积: 53.84 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: 0.41
• LOG S: -2.24
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 2