(5S,9aS,9bS)-2-cyclopentyl-5-[3-(2-hydroxyethoxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 490754
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1cc(OCCO)ccc1)CCC3
• Canonical SMILES: OCCOc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H30N2O3/c25-11-12-27-19-8-3-5-16(13-19)20-14-17-15-23(18-6-1-2-7-18)21(26)22(17)9-4-10-24(20)22/h3,5,8,13,17-18,20,25H,1-2,4,6-7,9-12,14-15H2/t17-,20-,22-/m0/s1
• InChIKey: PPQPIGAPVNEMPH-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[3-(2-hydroxyethoxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-[3-(2-hydroxyethoxy)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-[3-(2-hydroxyethoxy)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71824247
• LogD (pH = 7.4): 1.0261137
• Log P: 2.1876683
• 摩尔折射率: 103.972 cm^3
• 极化性: 40.905136 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.39
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5