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

• ChemBase编号: 409795
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2oc(cc2)C)CCC3)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-6-16(26-13)11-23-10-15-9-18(17-12-22(3)21-14(17)2)24-8-4-7-20(15,24)19(23)25/h5-6,12,15,18H,4,7-11H2,1-3H3/t15-,18-,20-/m0/s1
• InChIKey: MRGAFEQYUFSWIL-QSFXBCCZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1,3-dimethylpyrazol-4-yl)-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(5-methyl-2-furyl)methyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.85
• 极化表面积: 54.51 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2705339
• LogD (pH = 7.4): 0.49664763
• Log P: 1.2242509
• 摩尔折射率: 110.4514 cm^3
• 极化性: 37.852177 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3