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

• ChemBase编号: 627541
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN2C[C@H]3[C@H](CC2)CCCC3)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C21H29N5O/c1-2-26-15-20(23-24-26)22-21(27)18-9-5-6-16(12-18)13-25-11-10-17-7-3-4-8-19(17)14-25/h5-6,9,12,15,17,19H,2-4,7-8,10-11,13-14H2,1H3,(H,22,27)/t17-,19-/m0/s1
• InChIKey: XYDGZLGNWZWAML-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7811633
• LogD (pH = 7.4): 2.4155648
• Log P: 3.9325466
• 摩尔折射率: 121.0187 cm^3
• 极化性: 40.954636 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5