(4aR,6R,8aS)-8a-(methoxymethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 458324
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: n1c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)ccnc1SC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccnc(n1)SC)N1CCOCC1
• InChI: InChI=1S/C20H32N4O2S/c1-25-15-20-6-3-17(23-9-11-26-12-10-23)13-16(20)5-8-24(14-20)18-4-7-21-19(22-18)27-2/h4,7,16-17H,3,5-6,8-15H2,1-2H3/t16-,17-,20+/m1/s1
• InChIKey: XZKIGTQCNQCQBX-HLIPFELVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.017640335
• LogD (pH = 7.4): 2.056085
• Log P: 2.8308933
• 摩尔折射率: 112.1261 cm^3
• 极化性: 42.944023 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.56
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5