1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 556187
• 分子式: C19H32N6O3
• 平均质量: 392.49578
• 单一同位素质量: 392.25358891
• SMILES: n1(nnnc1C)CC(=O)N1C[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)Cn1nnnc1C)N1CCOCC1
• InChI: InChI=1S/C19H32N6O3/c1-15-20-21-22-25(15)12-18(26)24-6-4-16-11-17(23-7-9-28-10-8-23)3-5-19(16,13-24)14-27-2/h16-17H,3-14H2,1-2H3/t16-,17-,19+/m1/s1
• InChIKey: OXKMEWONMXOZGK-LMMKCTJWSA-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]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(5-methyl-1H-tetrazol-1-yl)acetyl]-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.173935
• LogD (pH = 7.4): -1.4031516
• Log P: -0.6341775
• 摩尔折射率: 117.6323 cm^3
• 极化性: 40.459778 Å^3
• 极化表面积: 85.61 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: 7
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.59
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5