(5S,9aS,9bS)-5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 487197
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#CC(O)(C)C)cc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H32N2O3/c1-27(2,32)15-13-20-9-11-21(12-10-20)24-17-23-19-29(18-22-7-4-5-8-25(22)33-3)26(31)28(23)14-6-16-30(24)28/h4-5,7-12,23-24,32H,6,14,16-19H2,1-3H3/t23-,24-,28-/m0/s1
• InChIKey: KEYUFVMRNRLEOM-QONNDPFASA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]-2-(2-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.67

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.715968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68944067
• LogD (pH = 7.4): 2.4181833
• Log P: 3.6511874
• 摩尔折射率: 127.3839 cm^3
• 极化性: 50.120903 Å^3
• 极化表面积: 53.01 Å^2