N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase编号: 724527
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H23N5O/c1-12-20-21-22-23(12)11-13-5-7-15(8-6-13)18(24)19-17-10-9-14-3-2-4-16(14)17/h5-8,14,16-17H,2-4,9-11H2,1H3,(H,19,24)/t14-,16-,17-/m0/s1
• InChIKey: QHHJMAJGMPLXPC-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• 别名: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.1169615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2621017
• LogD (pH = 7.4): 2.2621024
• Log P: 2.2621024
• 摩尔折射率: 104.7952 cm^3
• 极化性: 34.62387 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4