(3aS,6aR)-5-[(1-ethyl-3,5-dimethyl-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: 566975
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ncccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-15(3)17(14(2)22-25)11-23-12-18-19(13-23)27-20(26)24(18)10-8-16-7-5-6-9-21-16/h5-7,9,18-19H,4,8,10-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: NWLJBRQAUICKSA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-3,5-dimethyl-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-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-3,5-dimethyl-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): 0.19350447
• LogD (pH = 7.4): 1.4089448
• Log P: 1.4968417
• 摩尔折射率: 113.9431 cm^3
• 极化性: 39.66522 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: 1.5
• LOG S: -3.0
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5