4-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 474148
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(NC(=O)c2ccc(CN3C[C@H]4[C@H](CC3)CCCC4)cc2)cnn1C
• Canonical SMILES: Cn1ncc(n1)NC(=O)c1ccc(cc1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H27N5O/c1-24-21-12-19(23-24)22-20(26)17-8-6-15(7-9-17)13-25-11-10-16-4-2-3-5-18(16)14-25/h6-9,12,16,18H,2-5,10-11,13-14H2,1H3,(H,22,23,26)/t16-,18-/m0/s1
• InChIKey: QSWQLIPNJGFAGK-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 4-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-N-(2-methyl-1,2,3-triazol-4-yl)benzamide
• 别名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-4-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.647346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21575099
• LogD (pH = 7.4): 1.9027532
• Log P: 3.2809143
• 摩尔折射率: 116.8417 cm^3
• 极化性: 39.09898 Å^3
• 极化表面积: 63.05 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: 3.33
• LOG S: -4.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4