(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[6-(dimethylamino)pyrimidin-4-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 691878
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1cc(ncn1)N(C)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C19H22ClN5O2/c1-23(2)17-9-18(22-12-21-17)24-10-15-16(11-24)27-19(26)25(15)7-6-13-4-3-5-14(20)8-13/h3-5,8-9,12,15-16H,6-7,10-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: DVIDVZOWOLVVSM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[6-(dimethylamino)pyrimidin-4-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[6-(dimethylamino)pyrimidin-4-yl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-[6-(dimethylamino)-4-pyrimidinyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3177829
• LogD (pH = 7.4): 3.5673678
• Log P: 3.7132316
• 摩尔折射率: 105.6952 cm^3
• 极化性: 39.32809 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 3.44
• LOG S: -5.27
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4