(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-decahydroisoquinoline

• ChemBase编号: 540793
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(n(cnn1)C(C)C)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1nncn1C(C)C)N1CCOCC1
• InChI: InChI=1S/C21H37N5O2/c1-17(2)26-16-22-23-20(26)13-24-7-5-18-12-19(25-8-10-28-11-9-25)4-6-21(18,14-24)15-27-3/h16-19H,4-15H2,1-3H3/t18-,19-,21+/m1/s1
• InChIKey: SQKRFLVFKOLQFM-SBHAEUEKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(4-isopropyl-4H-1,2,4-triazol-3-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): -3.600995
• LogD (pH = 7.4): -0.34793672
• Log P: 0.6775996
• 摩尔折射率: 113.1196 cm^3
• 极化性: 43.424816 Å^3
• 极化表面积: 55.65 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: 0.81
• LOG S: -1.74
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6