(3R,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-phenylpyrrolidin-3-amine

• ChemBase编号: 660611
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-11-8-14(17-12(2)22-25-18(17)21-11)19(24)23-9-15(16(20)10-23)13-6-4-3-5-7-13/h3-8,15-16H,9-10,20H2,1-2H3/t15-,16+/m1/s1
• InChIKey: SCFJSANIQYHONB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0701973
• LogD (pH = 7.4): -0.7489018
• Log P: 0.83153707
• 摩尔折射率: 94.706 cm^3
• 极化性: 36.396168 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.21
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 2