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

• ChemBase编号: 411837
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1ccc(C#C)cc1)CCC3
• Canonical SMILES: C#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H26N2O/c1-2-16-8-10-17(11-9-16)20-14-18-15-23(19-6-3-4-7-19)21(25)22(18)12-5-13-24(20)22/h1,8-11,18-20H,3-7,12-15H2/t18-,20-,22-/m0/s1
• InChIKey: PSDFFHKUARKMMM-VCOUNFBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.15313701
• LogD (pH = 7.4): 1.8551418
• Log P: 3.186277
• 摩尔折射率: 96.3888 cm^3
• 极化性: 38.512123 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3