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

• ChemBase编号: 565434
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(n(nnn1)CCC(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1)CN1CCOCC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCn1nnnc1CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H30N6O2/c1-2-7-20-10-6-11-21(19-8-4-3-5-9-19)29(20)23(30)12-13-28-22(24-25-26-28)18-27-14-16-31-17-15-27/h2-6,8-9,11,20-21H,1,7,10,12-18H2/t20-,21+/m1/s1
• InChIKey: DHKPMHZHDIDLOK-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 4-[(1-{3-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-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): 1.9608073
• LogD (pH = 7.4): 2.0117605
• Log P: 2.0124502
• 摩尔折射率: 133.8537 cm^3
• 极化性: 45.936317 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.06
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8