(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(3-methylthiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 471217
• 分子式: C22H26N2OS
• 平均质量: 366.51964
• 单一同位素质量: 366.17658446
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(ccs1)C)Cc1c(C)cccc1)CCC2
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1sccc1C)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2OS/c1-15-6-3-4-7-17(15)13-23-14-18-12-19(20-16(2)8-11-26-20)24-10-5-9-22(18,24)21(23)25/h3-4,6-8,11,18-19H,5,9-10,12-14H2,1-2H3/t18-,19-,22-/m0/s1
• InChIKey: HHYWXNZPULIOCP-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(3-methylthiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(3-methylthiophen-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(3-methyl-2-thienyl)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): 1.0319874
• LogD (pH = 7.4): 2.4828498
• Log P: 4.344937
• 摩尔折射率: 106.3882 cm^3
• 极化性: 41.055817 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3