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

• ChemBase编号: 419072
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)COC)Cc1cnccc1)CCC2
• Canonical SMILES: COCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-26-14-17-5-6-19(27-17)18-10-16-13-23(12-15-4-2-8-22-11-15)20(25)21(16)7-3-9-24(18)21/h2,4-6,8,11,16,18H,3,7,9-10,12-14H2,1H3/t16-,18-,21-/m0/s1
• InChIKey: INPJTTABEPILMO-MDKPJZGXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[5-(methoxymethyl)furan-2-yl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[5-(methoxymethyl)furan-2-yl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[5-(methoxymethyl)-2-furyl]-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): -1.4720863
• LogD (pH = 7.4): 0.33434296
• Log P: 1.0435648
• 摩尔折射率: 101.0945 cm^3
• 极化性: 39.225513 Å^3
• 极化表面积: 58.81 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: 1.12
• LOG S: -1.7
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4