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

• ChemBase编号: 851023
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(N3C(=O)NCC3)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C24H27N5O2/c30-22-24-8-2-11-29(24)21(13-19(24)16-27(22)15-17-3-1-9-25-14-17)18-4-6-20(7-5-18)28-12-10-26-23(28)31/h1,3-7,9,14,19,21H,2,8,10-13,15-16H2,(H,26,31)/t19-,21-,24-/m0/s1
• InChIKey: GEMJIAKVBXMBNI-PTLVVNQVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5S,9aS,9bS)-1-oxo-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{4-[(5S,9aS,9bS)-1-oxo-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]phenyl}imidazolidin-2-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(2-oxo-1-imidazolidinyl)phenyl]-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9597143
• LogD (pH = 7.4): -0.18004857
• Log P: 1.0079224
• 摩尔折射率: 116.8423 cm^3
• 极化性: 45.10996 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.71
• LOG S: -3.65
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4