(4aR,6R,8aS)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 482612
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)c2c(ncn1)CCC2
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncnc2c1CCC2)N1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c1-27-15-22-7-5-18(25-9-11-28-12-10-25)13-17(22)6-8-26(14-22)21-19-3-2-4-20(19)23-16-24-21/h16-18H,2-15H2,1H3/t17-,18-,22+/m1/s1
• InChIKey: MZXPOQNNVNXEAI-HMFYCAOWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4548962
• LogD (pH = 7.4): 1.6305119
• Log P: 2.4054916
• 摩尔折射率: 111.8786 cm^3
• 极化性: 42.665264 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.33
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4