(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{thieno[3,2-d]pyrimidin-4-yl}-decahydroisoquinoline

• ChemBase编号: 459295
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)c2sccc2ncn1
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncnc2c1scc2)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2S/c1-26-14-21-5-2-17(24-7-9-27-10-8-24)12-16(21)3-6-25(13-21)20-19-18(4-11-28-19)22-15-23-20/h4,11,15-17H,2-3,5-10,12-14H2,1H3/t16-,17-,21+/m1/s1
• InChIKey: RVATTWLEMYUPNT-LZJOCLMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{thieno[3,2-d]pyrimidin-4-yl}-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{thieno[3,2-d]pyrimidin-4-yl}-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-thieno[3,2-d]pyrimidin-4-yldecahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2386385
• LogD (pH = 7.4): 2.0166974
• Log P: 2.7857652
• 摩尔折射率: 112.3893 cm^3
• 极化性: 44.199387 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: 2.57
• LOG S: -3.32
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4