1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]isoquinoline

• ChemBase编号: 858304
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C24H33N3O2/c1-28-18-24-9-6-21(26-12-14-29-15-13-26)16-20(24)8-11-27(17-24)23-22-5-3-2-4-19(22)7-10-25-23/h2-5,7,10,20-21H,6,8-9,11-18H2,1H3/t20-,21-,24+/m1/s1
• InChIKey: DSBAZNSZSXAJHE-LGVFNWMJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]isoquinoline
• IUPAC传统名: 1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]isoquinoline
• 别名: (4a'R*,6'R*,8a'S*)-8a'-(methoxymethyl)-6'-morpholin-4-yl-3',4',4a',5',6',7',8',8a'-octahydro-1'H-1,2'-biisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39076528
• LogD (pH = 7.4): 2.367508
• Log P: 3.2192047
• 摩尔折射率: 117.0502 cm^3
• 极化性: 46.445362 Å^3
• 极化表面积: 37.83 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: 0
• Log P: 2.48
• LOG S: -3.19
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4