5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 599474
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@H]3[C@@H](C1)CC=CC3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H26N4O2/c1-23-19-7-6-15(12-18(19)22-21(23)24-8-10-27-11-9-24)20(26)25-13-16-4-2-3-5-17(16)14-25/h2-3,6-7,12,16-17H,4-5,8-11,13-14H2,1H3/t16-,17+
• InChIKey: ZYRFGKRZUZTOKZ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4018245
• LogD (pH = 7.4): 2.5518699
• Log P: 2.5541987
• 摩尔折射率: 106.714 cm^3
• 极化性: 40.734097 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.22
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2