N-(2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 839635
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C[C@H]2[C@@H](C1)CC=C(C2)C)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C21H25N3O/c1-14-3-4-17-11-24(12-18(17)9-14)13-20-6-5-16-10-19(22-15(2)25)7-8-21(16)23-20/h3,5-8,10,17-18H,4,9,11-13H2,1-2H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: IKSCHFOAEZBEET-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.31274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41817573
• LogD (pH = 7.4): 1.1207668
• Log P: 2.8340735
• 摩尔折射率: 102.1454 cm^3
• 极化性: 40.112675 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3