[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 385882
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)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)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H26N6O3/c1-12-6-22(7-13(2)27-12)8-15-9-23(10-16(15)11-25)18(26)14-3-4-24-17(5-14)19-20-21-24/h3-5,12-13,15-16,25H,6-11H2,1-2H3/t12-,13+,15-,16-/m1/s1
• InChIKey: YCWQQJNVNIPXKB-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4053216
• LogD (pH = 7.4): -0.70184046
• Log P: -0.23017952
• 摩尔折射率: 112.8055 cm^3
• 极化性: 37.9194 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.92
• LOG S: -1.6
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4