1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 765632
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)CN1CCC(CC1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCCn1nnnc1CN1CCC(CC1)C)C
• InChI: InChI=1S/C21H34N6O/c1-4-7-19-9-5-8-18(3)27(19)21(28)10-6-13-26-20(22-23-24-26)16-25-14-11-17(2)12-15-25/h4-5,8,17-19H,1,6-7,9-16H2,2-3H3/t18-,19-/m1/s1
• InChIKey: OHSYQCCOEXGJSK-RTBURBONSA-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]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8534312
• LogD (pH = 7.4): 2.1643
• Log P: 2.289332
• 摩尔折射率: 126.3608 cm^3
• 极化性: 43.01679 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.09
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8