(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 825999
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(onc1C)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1onc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H32N4O3/c1-15-20-18(26-21-15)12-22-6-4-16-11-17(23-7-9-25-10-8-23)3-5-19(16,13-22)14-24-2/h16-17H,3-14H2,1-2H3/t16-,17-,19+/m1/s1
• InChIKey: GOLAFGFRJBFNJS-LMMKCTJWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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): -3.2635431
• LogD (pH = 7.4): 0.021640135
• Log P: 1.0614532
• 摩尔折射率: 101.125 cm^3
• 极化性: 38.936977 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.12
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5