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

• ChemBase编号: 606189
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(noc2CCN(C(=O)[C@H]2N(C[C@H](C2)N)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-25-12-15(23)11-19(25)22(27)26-10-9-20-18(13-26)21(24-28-20)17-8-4-6-14-5-2-3-7-16(14)17/h2-8,15,19H,9-13,23H2,1H3/t15-,19-/m0/s1
• InChIKey: KAYWEKMGFCZIHA-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-methyl-5-[3-(naphthalen-1-yl)-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-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-amine
• 别名: (3S,5S)-1-methyl-5-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6531578
• LogD (pH = 7.4): -0.4305537
• Log P: 1.5144957
• 摩尔折射率: 108.5165 cm^3
• 极化性: 44.18614 Å^3
• 极化表面积: 75.6 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: 1.56
• LOG S: -3.28
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2