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

• ChemBase编号: 333190
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(nn(c1)CCC)C)C2)Cc1ncccc1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O2/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/h4-7,10,17-18H,3,8-9,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: XGAXMJNYWNYPFD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(3-methyl-1-propyl-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-propylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(3-methyl-1-propyl-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): 0.65243095
• LogD (pH = 7.4): 1.5443225
• Log P: 1.58279
• 摩尔折射率: 108.618 cm^3
• 极化性: 37.90307 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: 1.42
• LOG S: -1.76
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4