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

• ChemBase编号: 559623
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)CCn2ncnc2)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)CCn1cncn1)N1CCOCC1
• InChI: InChI=1S/C20H33N5O3/c1-27-14-20-5-2-18(23-8-10-28-11-9-23)12-17(20)3-6-24(13-20)19(26)4-7-25-16-21-15-22-25/h15-18H,2-14H2,1H3/t17-,18-,20+/m1/s1
• InChIKey: ZVXGYKLKRHBNBE-GGPKGHCWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-(4-morpholinyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.698355
• LogD (pH = 7.4): -0.92733216
• Log P: -0.15835497
• 摩尔折射率: 118.4919 cm^3
• 极化性: 41.369972 Å^3
• 极化表面积: 72.72 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: -0.74
• LOG S: -2.73
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6