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

• ChemBase编号: 851754
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(nc1)N1CCCC1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C22H28N4O2S/c1-15-5-6-17(28-15)14-25-13-16-11-18(26-10-4-7-22(16,26)20(25)27)19-12-23-21(29-19)24-8-2-3-9-24/h5-6,12,16,18H,2-4,7-11,13-14H2,1H3/t16-,18-,22-/m0/s1
• InChIKey: OCAVPAAYJNFKQI-ZJBJCVSYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[2-(pyrrolidin-1-yl)-1,3-thiazol-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-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]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): 0.40700895
• LogD (pH = 7.4): 2.1305144
• Log P: 2.6543443
• 摩尔折射率: 113.3919 cm^3
• 极化性: 43.087227 Å^3
• 极化表面积: 52.82 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: 3.07
• LOG S: -4.01
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4