(5S,9aS,9bS)-5-[3-(2-methylphenyl)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 332804
• 分子式: C28H29N3O
• 平均质量: 423.54936
• 单一同位素质量: 423.23106256
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c3c(C)cccc3)ccc1)Cc1cnccc1)CCC2
• Canonical SMILES: Cc1ccccc1c1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C28H29N3O/c1-20-7-2-3-11-25(20)22-9-4-10-23(15-22)26-16-24-19-30(18-21-8-5-13-29-17-21)27(32)28(24)12-6-14-31(26)28/h2-5,7-11,13,15,17,24,26H,6,12,14,16,18-19H2,1H3/t24-,26-,28-/m0/s1
• InChIKey: UGUOATFCAKDZNL-MPYJOUPCSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(2-methylphenyl)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[3-(2-methylphenyl)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2'-methyl-3-biphenylyl)-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.10794
• LogD (pH = 7.4): 2.7458465
• Log P: 4.348187
• 摩尔折射率: 127.4364 cm^3
• 极化性: 50.769936 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4