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

• ChemBase编号: 553706
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: c1(c(ncs1)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)Cc1scnc1C)N1CCOCC1
• InChI: InChI=1S/C20H33N3O2S/c1-16-19(26-15-21-16)12-22-6-4-17-11-18(23-7-9-25-10-8-23)3-5-20(17,13-22)14-24-2/h15,17-18H,3-14H2,1-2H3/t17-,18-,20+/m1/s1
• InChIKey: KYMHSUCHHKACTA-GGPKGHCWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): -3.9020855
• LogD (pH = 7.4): -0.6053412
• Log P: 1.6088982
• 摩尔折射率: 106.1415 cm^3
• 极化性: 41.57962 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.59
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5