4-[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]butan-1-one

• ChemBase编号: 328914
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1)CN1CCOCC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCCn1nnnc1CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H32N6O2/c1-2-8-21-11-6-12-22(20-9-4-3-5-10-20)30(21)24(31)13-7-14-29-23(25-26-27-29)19-28-15-17-32-18-16-28/h2-6,9-10,12,21-22H,1,7-8,11,13-19H2/t21-,22+/m1/s1
• InChIKey: MDXVHHMYWWUORA-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[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]butan-1-one
• IUPAC传统名: 4-[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]butan-1-one
• 别名: 4-[(1-{4-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydro-1(2H)-pyridinyl]-4-oxobutyl}-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): 2.2528524
• LogD (pH = 7.4): 2.3004694
• Log P: 2.3011115
• 摩尔折射率: 138.6087 cm^3
• 极化性: 47.776577 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.69
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9