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

• ChemBase编号: 431015
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(nnn1C)c1ccc(C(=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)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H21N5O/c1-12-3-4-15-10-23(11-16(15)9-12)18(24)14-7-5-13(6-8-14)17-19-21-22(2)20-17/h3,5-8,15-16H,4,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: BXLMPXRZUICJKE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.880217
• LogD (pH = 7.4): 2.8802173
• Log P: 2.8802173
• 摩尔折射率: 116.7906 cm^3
• 极化性: 35.127823 Å^3
• 极化表面积: 63.91 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: 2.34
• LOG S: -3.56
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2