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

• ChemBase编号: 745268
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(cnn1)C)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1nncn1C)N1CCOCC1
• InChI: InChI=1S/C19H33N5O2/c1-22-15-20-21-18(22)12-23-6-4-16-11-17(24-7-9-26-10-8-24)3-5-19(16,13-23)14-25-2/h15-17H,3-14H2,1-2H3/t16-,17-,19+/m1/s1
• InChIKey: CFRAOUXJPYURSM-LMMKCTJWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-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): -4.2713346
• LogD (pH = 7.4): -1.0763743
• Log P: -0.095783345
• 摩尔折射率: 103.9522 cm^3
• 极化性: 39.746723 Å^3
• 极化表面积: 55.65 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: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -0.79
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 5