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

• ChemBase编号: 331258
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)CCn1cnnc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)CCn1cnnc1)N1CCOCC1
• InChI: InChI=1S/C19H33N5O2/c1-25-14-19-4-2-18(24-8-10-26-11-9-24)12-17(19)3-5-22(13-19)6-7-23-15-20-21-16-23/h15-18H,2-14H2,1H3/t17-,18-,19+/m1/s1
• InChIKey: QLLBZKBHDYBXNB-QRVBRYPASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-[2-(4H-1,2,4-triazol-4-yl)ethyl]decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.6732197
• LogD (pH = 7.4): -2.465472
• Log P: -0.091702044
• 摩尔折射率: 104.1016 cm^3
• 极化性: 39.748596 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.15
• LOG S: -0.71
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6