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

• ChemBase编号: 475481
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H21N5O/c1-13-2-5-16-10-22(11-17(16)8-13)18(24)15-6-3-14(4-7-15)9-23-12-19-20-21-23/h2-4,6-7,12,16-17H,5,8-11H2,1H3/t16-,17+/m1/s1
• InChIKey: LJZONSIVVRUEGX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[4-(1H-tetrazol-1-ylmethyl)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): 1.8177711
• LogD (pH = 7.4): 1.8177714
• Log P: 1.8177714
• 摩尔折射率: 106.3016 cm^3
• 极化性: 34.458122 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3