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

• ChemBase编号: 355256
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3ncccn3)ccc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1ncccn1
• InChI: InChI=1S/C25H27N5O/c1-18-7-2-3-8-19(18)16-28-17-20-15-22(30-14-5-10-25(20,30)23(28)31)21-9-4-13-29(21)24-26-11-6-12-27-24/h2-4,6-9,11-13,20,22H,5,10,14-17H2,1H3/t20-,22-,25-/m0/s1
• InChIKey: ZNACULOAPUKNRM-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-[1-(pyrimidin-2-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.862881
• LogD (pH = 7.4): 2.6359155
• Log P: 3.5554295
• 摩尔折射率: 130.6973 cm^3
• 极化性: 46.17628 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4