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

• ChemBase编号: 436725
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(oc(nn1)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(o1)C)N1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-14-19-20-17(25-14)22-6-4-15-11-16(21-7-9-24-10-8-21)3-5-18(15,12-22)13-23-2/h15-16H,3-13H2,1-2H3/t15-,16-,18+/m1/s1
• InChIKey: ATLQPHNLYCWULO-NUJGCVRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-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): -1.89806
• LogD (pH = 7.4): -0.12727673
• Log P: 0.64169735
• 摩尔折射率: 97.283 cm^3
• 极化性: 36.726734 Å^3
• 极化表面积: 63.86 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: -0.38
• LOG S: -1.97
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4