5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 590446
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@H]3[C@@H](CC1)CNC3)c2)N1CCOCC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-22-16-3-2-13(18(25)24-5-4-14-11-20-12-17(14)24)10-15(16)21-19(22)23-6-8-26-9-7-23/h2-3,10,14,17,20H,4-9,11-12H2,1H3/t14-,17+/m0/s1
• InChIKey: MBGXCQGOKSACHE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4409041
• LogD (pH = 7.4): -1.906049
• Log P: 0.94455504
• 摩尔折射率: 99.6892 cm^3
• 极化性: 38.82007 Å^3
• 极化表面积: 62.63 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: 1
• Log P: -0.55
• LOG S: -2.63
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2