1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 360554
• 分子式: C12H21N5O3
• 平均质量: 283.32684
• 单一同位素质量: 283.16443956
• SMILES: n1nn(cn1)CCCC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C12H21N5O3/c1-2-12(20)5-7-16(8-10(12)18)11(19)4-3-6-17-9-13-14-15-17/h9-10,18,20H,2-8H2,1H3/t10-,12-/m1/s1
• InChIKey: XPOYMAVFQOEPQQ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-[4-(1H-tetrazol-1-yl)butanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5723579
• LogD (pH = 7.4): -1.572358
• Log P: -1.5723575
• 摩尔折射率: 84.6728 cm^3
• 极化性: 27.49657 Å^3
• 极化表面积: 104.37 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: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -1.97
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5