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

• ChemBase编号: 359953
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(nccc3)ccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1cccn2
• InChI: InChI=1S/C24H25N3O2/c1-16-8-9-18(29-16)15-26-14-17-13-22(27-12-4-10-24(17,27)23(26)28)20-5-2-7-21-19(20)6-3-11-25-21/h2-3,5-9,11,17,22H,4,10,12-15H2,1H3/t17-,22-,24-/m0/s1
• InChIKey: OIROPVFFCHSAEM-OWSXEPHWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-(quinolin-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-(quinolin-5-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-(5-quinolinyl)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): -0.30845302
• LogD (pH = 7.4): 1.34151
• Log P: 2.8226755
• 摩尔折射率: 110.8778 cm^3
• 极化性: 44.13545 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.63
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3