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

• ChemBase编号: 638555
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2oc(cc2)C)CCC3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H30N4O2/c1-4-9-26-16(3)19(12-23-26)20-11-17-13-24(14-18-7-6-15(2)28-18)21(27)22(17)8-5-10-25(20)22/h6-7,12,17,20H,4-5,8-11,13-14H2,1-3H3/t17-,20-,22-/m0/s1
• InChIKey: UGEAFOQYSUSJFF-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-methyl-1-propyl-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-(5-methyl-1-propylpyrazol-4-yl)-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)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): -0.28823397
• LogD (pH = 7.4): 1.4751126
• Log P: 2.1717725
• 摩尔折射率: 120.2822 cm^3
• 极化性: 41.530334 Å^3
• 极化表面积: 54.51 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: 2.73
• LOG S: -3.8
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3