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

• ChemBase编号: 751673
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN2C[C@H]3[C@H](CC2)CCCC3)ccc1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1cccc(c1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H27N5O/c1-24-14-21-20(23-24)22-19(26)17-8-4-5-15(11-17)12-25-10-9-16-6-2-3-7-18(16)13-25/h4-5,8,11,14,16,18H,2-3,6-7,9-10,12-13H2,1H3,(H,22,23,26)/t16-,18-/m0/s1
• InChIKey: VTTSAFPYHITIII-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.91319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2045877
• LogD (pH = 7.4): 1.8399061
• Log P: 3.3544233
• 摩尔折射率: 116.7197 cm^3
• 极化性: 39.10807 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: 3.56
• LOG S: -4.82
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4