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

• ChemBase编号: 831416
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)c1cnc(nc1)C)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-16-22-12-17(13-23-16)20(26)25-6-4-18-11-19(24-7-9-28-10-8-24)3-5-21(18,14-25)15-27-2/h12-13,18-19H,3-11,14-15H2,1-2H3/t18-,19-,21+/m1/s1
• InChIKey: NEAPOLFWKYDKNX-SBHAEUEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0920012
• LogD (pH = 7.4): -0.30813926
• Log P: 0.46101913
• 摩尔折射率: 108.1753 cm^3
• 极化性: 41.50899 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.5
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4