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

• ChemBase编号: 863507
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(cc1)OC)F)Cc1cnccc1)CCC2
• Canonical SMILES: COc1ccc(c(c1)F)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H24FN3O2/c1-28-17-5-6-18(19(23)11-17)20-10-16-14-25(13-15-4-2-8-24-12-15)21(27)22(16)7-3-9-26(20)22/h2,4-6,8,11-12,16,20H,3,7,9-10,13-14H2,1H3/t16-,20-,22-/m0/s1
• InChIKey: VJYJQXUUCNFXJJ-BUKVSMQUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-fluoro-4-methoxyphenyl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-fluoro-4-methoxyphenyl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-fluoro-4-methoxyphenyl)-2-(3-pyridinylmethyl)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): 0.07155558
• LogD (pH = 7.4): 1.777255
• Log P: 2.172571
• 摩尔折射率: 103.9386 cm^3
• 极化性: 40.16221 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3