3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 369327
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@H]2[C@H](CC1)CCCC2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CC[C@H]3[C@H](C1)CCCC3)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-28(17-20-9-3-2-4-10-20)26(31)25-23(30-15-8-7-13-24(30)27-25)19-29-16-14-21-11-5-6-12-22(21)18-29/h2-4,7-10,13,15,21-22H,5-6,11-12,14,16-19H2,1H3/t21-,22-/m0/s1
• InChIKey: RJEBZDQLMQYENQ-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.015479
• LogD (pH = 7.4): 2.7507188
• Log P: 3.9570327
• 摩尔折射率: 126.031 cm^3
• 极化性: 47.896404 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 4.66
• LOG S: -4.35
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5