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

• ChemBase编号: 330223
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: N1(C(=O)Cn2nnnc2)C[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)Cn1cnnn1
• InChI: InChI=1S/C15H26N6O3/c1-11-3-19(4-12(2)24-11)5-13-6-20(7-14(13)9-22)15(23)8-21-10-16-17-18-21/h10-14,22H,3-9H2,1-2H3/t11-,12+,13-,14-/m1/s1
• InChIKey: PSOMUHZHCVZMTG-XJFOESAGSA-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-(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-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(1H-tetrazol-1-ylacetyl)-3-pyrrolidinyl]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): -4.1131387
• LogD (pH = 7.4): -2.388148
• Log P: -1.86
• 摩尔折射率: 101.0177 cm^3
• 极化性: 33.860714 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: -1.39
• LOG S: -1.79
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5