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

• ChemBase编号: 741106
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(sc(nn1)C(C)C)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nnc(s1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C20H34N4O2S/c1-15(2)18-21-22-19(27-18)24-7-5-16-12-17(23-8-10-26-11-9-23)4-6-20(16,13-24)14-25-3/h15-17H,4-14H2,1-3H3/t16-,17-,20+/m1/s1
• InChIKey: QVVVVUCXHWIFJT-HLIPFELVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-(5-isopropyl-1,3,4-thiadiazol-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-(5-isopropyl-1,3,4-thiadiazol-2-yl)-8a-(methoxymethyl)-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): 0.13905361
• LogD (pH = 7.4): 1.9098516
• Log P: 2.6788259
• 摩尔折射率: 110.89 cm^3
• 极化性: 42.18655 Å^3
• 极化表面积: 50.72 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: 1.08
• LOG S: -1.99
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5