(2R)-2-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methylbutan-1-one

• ChemBase编号: 556085
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(noc2CCN(C(=O)[C@H](N)C(C)C)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)N)C
• InChI: InChI=1S/C24H27N3O2/c1-16(2)22(25)24(28)27-14-13-20-19(15-27)23(26-29-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,21-22H,13-15,25H2,1-2H3/t22-/m1/s1
• InChIKey: BOENEESYGDLCAV-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methylbutan-1-one
• IUPAC传统名: (2R)-2-amino-1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methylbutan-1-one
• 别名: ((1R)-1-{[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-2-methylpropyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69276595
• LogD (pH = 7.4): 2.2775574
• Log P: 3.4119003
• 摩尔折射率: 114.4435 cm^3
• 极化性: 43.98981 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.11
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5