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

• ChemBase编号: 864933
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: n1c(cc(o1)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC)C(C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1onc(c1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C22H37N3O3/c1-17(2)21-13-20(28-23-21)14-24-7-5-18-12-19(25-8-10-27-11-9-25)4-6-22(18,15-24)16-26-3/h13,17-19H,4-12,14-16H2,1-3H3/t18-,19-,22+/m1/s1
• InChIKey: PVLIBHHBAZIRAJ-KNKQGSTJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(3-isopropylisoxazol-5-yl)methyl]-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7740233
• LogD (pH = 7.4): 0.6736801
• Log P: 2.3457346
• 摩尔折射率: 111.6699 cm^3
• 极化性: 43.470566 Å^3
• 极化表面积: 50.97 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: 1.25
• LOG S: -2.11
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6