2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 408597
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: n1c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)nccc1N(CC)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc(n1)N(CC)C)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-4-25(2)20-6-9-23-21(24-20)27-10-7-18-15-19(26-11-13-29-14-12-26)5-8-22(18,16-27)17-28-3/h6,9,18-19H,4-5,7-8,10-17H2,1-3H3/t18-,19-,22+/m1/s1
• InChIKey: OTAGPSVYENLODH-KNKQGSTJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N-ethyl-N-methylpyrimidin-4-amine
• 别名: N-ethyl-2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0473589
• LogD (pH = 7.4): 1.772042
• Log P: 2.667528
• 摩尔折射率: 118.5444 cm^3
• 极化性: 44.689034 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.54
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6