(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-decahydroisoquinoline

• ChemBase编号: 493952
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cnc(nc1)C(C)C)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cnc(nc1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C23H38N4O2/c1-18(2)22-24-13-19(14-25-22)15-26-7-5-20-12-21(27-8-10-29-11-9-27)4-6-23(20,16-26)17-28-3/h13-14,18,20-21H,4-12,15-17H2,1-3H3/t20-,21-,23+/m1/s1
• InChIKey: ULBDUQQMTBHWPA-XPNTWCBSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(2-isopropylpyrimidin-5-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(2-isopropylpyrimidin-5-yl)methyl]-8a-(methoxymethyl)-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): -2.808473
• LogD (pH = 7.4): 0.6871149
• Log P: 2.329785
• 摩尔折射率: 117.0476 cm^3
• 极化性: 45.699192 Å^3
• 极化表面积: 50.72 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: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.69
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6