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

• ChemBase编号: 645314
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1nc(sc1)CC)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1csc(n1)CC)N1CCOCC1
• InChI: InChI=1S/C21H35N3O2S/c1-3-20-22-18(14-27-20)13-23-7-5-17-12-19(24-8-10-26-11-9-24)4-6-21(17,15-23)16-25-2/h14,17,19H,3-13,15-16H2,1-2H3/t17-,19-,21+/m1/s1
• InChIKey: BEXARIXUXIVQOX-QFUCXCTJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(2-ethyl-1,3-thiazol-4-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): -2.3342998
• LogD (pH = 7.4): 1.0498924
• Log P: 2.2501612
• 摩尔折射率: 110.3113 cm^3
• 极化性: 43.419876 Å^3
• 极化表面积: 37.83 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: 1.47
• LOG S: -2.32
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6