1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 765258
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)cc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H23N5O/c1-13-3-6-16-11-23(12-17(16)9-13)19(25)10-15-4-7-18(8-5-15)24-14(2)20-21-22-24/h3-5,7-8,16-17H,6,9-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: TZLKDWLKALMBSV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• LogD (pH = 7.4): 1.8544868
• Log P: 1.8544868
• 摩尔折射率: 99.6394 cm^3
• 极化性: 37.18215 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8544865

Provided by Chembridge

• Log P: 2.92
• LOG S: -4.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0