(3aS,6aR)-5-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 852958
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(nn(c1)CC=C)C)C2)Cc1ncccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-3-8-23-10-15(14(2)21-23)9-22-12-17-18(13-22)26-19(25)24(17)11-16-6-4-5-7-20-16/h3-7,10,17-18H,1,8-9,11-13H2,2H3/t17-,18+/m0/s1
• InChIKey: JOWRLEYLVBRBFO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48322874
• LogD (pH = 7.4): 1.3941617
• Log P: 1.4347094
• 摩尔折射率: 108.5081 cm^3
• 极化性: 37.73765 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.55
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6