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

• ChemBase编号: 773373
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: c1(sc(nc1C)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)Cc1sc(nc1C)C)N1CCOCC1
• InChI: InChI=1S/C21H35N3O2S/c1-16-20(27-17(2)22-16)13-23-7-5-18-12-19(24-8-10-26-11-9-24)4-6-21(18,14-23)15-25-3/h18-19H,4-15H2,1-3H3/t18-,19-,21+/m1/s1
• InChIKey: UVYUFNBUPVOJHN-SBHAEUEKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-[(dimethyl-1,3-thiazol-5-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(dimethyl-1,3-thiazol-5-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(2,4-dimethyl-1,3-thiazol-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): -3.8872533
• LogD (pH = 7.4): -0.7250229
• Log P: 1.7319629
• 摩尔折射率: 110.5822 cm^3
• 极化性: 43.338108 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: 1.4
• LOG S: -2.26
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5