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

• ChemBase编号: 617342
• 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)c1ccc(cc1)OCCO)CCC3
• Canonical SMILES: OCCOc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H30N2O3/c25-12-13-27-19-8-6-16(7-9-19)20-14-17-15-23(18-4-1-2-5-18)21(26)22(17)10-3-11-24(20)22/h6-9,17-18,20,25H,1-5,10-15H2/t17-,20-,22-/m0/s1
• InChIKey: MNORZFOPBWRWRY-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[4-(2-hydroxyethoxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-[4-(2-hydroxyethoxy)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-[4-(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): -0.7410529
• LogD (pH = 7.4): 0.99742234
• Log P: 2.1876683
• 摩尔折射率: 103.972 cm^3
• 极化性: 40.9051 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: -3.26
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5