(4aR,6R,8aS)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 560070
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cn(nc1)CC)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cnn(c1)CC)N1CCOCC1
• InChI: InChI=1S/C21H36N4O2/c1-3-25-15-18(13-22-25)14-23-7-5-19-12-20(24-8-10-27-11-9-24)4-6-21(19,16-23)17-26-2/h13,15,19-20H,3-12,14,16-17H2,1-2H3/t19-,20-,21+/m1/s1
• InChIKey: FOAZXVZZCLEFTO-NJYVYQBISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.858897
• LogD (pH = 7.4): -0.45165023
• Log P: 1.4709638
• 摩尔折射率: 120.2095 cm^3
• 极化性: 42.451145 Å^3
• 极化表面积: 42.76 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.39
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6