(4aR,6R,8aS)-8a-(methoxymethyl)-2-(5-methylthiophene-3-carbonyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 700328
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)cc(sc1)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)c1csc(c1)C)N1CCOCC1
• InChI: InChI=1S/C21H32N2O3S/c1-16-11-17(13-27-16)20(24)23-6-4-18-12-19(22-7-9-26-10-8-22)3-5-21(18,14-23)15-25-2/h11,13,18-19H,3-10,12,14-15H2,1-2H3/t18-,19-,21+/m1/s1
• InChIKey: QVHOIAJDDGDJPE-SBHAEUEKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(5-methylthiophene-3-carbonyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(5-methylthiophene-3-carbonyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(5-methyl-3-thienyl)carbonyl]-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.070562765
• LogD (pH = 7.4): 1.7002201
• Log P: 2.4691942
• 摩尔折射率: 109.0487 cm^3
• 极化性: 41.950733 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.19
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4