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

• ChemBase编号: 420826
• 分子式: C27H29ClN2O2
• 平均质量: 448.98436
• 单一同位素质量: 448.19175586
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#CC(O)(C)C)cc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H29ClN2O2/c1-26(2,32)13-11-19-7-9-21(10-8-19)24-16-22-18-29(17-20-5-3-6-23(28)15-20)25(31)27(22)12-4-14-30(24)27/h3,5-10,15,22,24,32H,4,12,14,16-18H2,1-2H3/t22-,24-,27-/m0/s1
• InChIKey: UJUOZKJMZJQSQR-DPPGTGKWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4106573
• LogD (pH = 7.4): 3.1252754
• Log P: 4.4129033
• 摩尔折射率: 125.7255 cm^3
• 极化性: 49.46065 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5