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

• ChemBase编号: 394802
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(nn(c1)CCC)C)C2)CCc1ncccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-9-24-12-16(15(2)22-24)11-23-13-18-19(14-23)27-20(26)25(18)10-7-17-6-4-5-8-21-17/h4-6,8,12,18-19H,3,7,9-11,13-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: RJBKWFOHEYCFIM-RBUKOAKNSA-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-[2-(pyridin-2-yl)ethyl]-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-[2-(pyridin-2-yl)ethyl]-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-(2-pyridinyl)ethyl]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): 0.73378575
• LogD (pH = 7.4): 1.7662524
• Log P: 1.8198028
• 摩尔折射率: 113.3174 cm^3
• 极化性: 39.742874 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.99
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5