(3S,5S)-1-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 864973
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c12c(noc2CCN(C(=O)[C@H]2N(C[C@H](C2)N)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H26N4O2/c1-27-14-19(25)13-21(27)24(29)28-12-11-22-20(15-28)23(26-30-22)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19,21H,11-15,25H2,1H3/t19-,21-/m0/s1
• InChIKey: BYXHVEGVHKCYTM-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-methyl-5-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-amine
• 别名: (3S,5S)-5-[(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99565774
• LogD (pH = 7.4): 0.22718246
• Log P: 2.1722443
• 摩尔折射率: 117.2025 cm^3
• 极化性: 47.639385 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.83
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3