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

• ChemBase编号: 828496
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(n3nccc3)ccc(c1)C)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C27H30N4O2/c1-19-8-9-24(31-13-5-11-28-31)23(14-19)25-16-21-18-29(17-20-6-3-7-22(15-20)33-2)26(32)27(21)10-4-12-30(25)27/h3,5-9,11,13-15,21,25H,4,10,12,16-18H2,1-2H3/t21-,25-,27-/m0/s1
• InChIKey: TXTXLYPKBAREJD-NOOLENRPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[5-methyl-2-(pyrazol-1-yl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]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): 0.6577108
• LogD (pH = 7.4): 2.26187
• Log P: 3.8467815
• 摩尔折射率: 129.282 cm^3
• 极化性: 50.24808 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.32
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4