1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 715727
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C17H26N6O2/c1-3-5-15-7-4-6-14(2)23(15)17(24)13-22-16(18-19-20-22)12-21-8-10-25-11-9-21/h3-4,6,14-15H,1,5,7-13H2,2H3/t14-,15-/m1/s1
• InChIKey: STBNERFWMWEKLV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39282387
• LogD (pH = 7.4): 0.40758094
• Log P: 0.40777236
• 摩尔折射率: 109.2903 cm^3
• 极化性: 36.369995 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.44
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6