1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 565516
• 分子式: C16H28N6O3
• 平均质量: 352.43192
• 单一同位素质量: 352.22228879
• SMILES: n1(nnnc1C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C16H28N6O3/c1-11-4-20(5-12(2)25-11)6-14-7-21(8-15(14)10-23)16(24)9-22-13(3)17-18-19-22/h11-12,14-15,23H,4-10H2,1-3H3/t11-,12+,14-,15-/m1/s1
• InChIKey: RAGIKRIGWAKIGC-AYRXBEOTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9900744
• LogD (pH = 7.4): -2.2650836
• Log P: -1.7369353
• 摩尔折射率: 105.4584 cm^3
• 极化性: 35.61308 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.66
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5