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

• ChemBase编号: 501013
• 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]1c1sc(cc1)C)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1ccc(s1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2OS/c1-15-6-3-4-7-17(15)13-23-14-18-12-19(20-9-8-16(2)26-20)24-11-5-10-22(18,24)21(23)25/h3-4,6-9,18-19H,5,10-14H2,1-2H3/t18-,19-,22-/m0/s1
• InChIKey: IHGJDMKDRSKXET-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(5-methylthiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(5-methylthiophen-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(5-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): 1.2402215
• LogD (pH = 7.4): 2.7967012
• Log P: 4.4773765
• 摩尔折射率: 106.4033 cm^3
• 极化性: 41.059383 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: 4.26
• LOG S: -4.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3