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

• ChemBase编号: 581346
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)C(C)C)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H27ClN4O/c1-15(2)27-13-17(11-24-27)20-10-18-14-25(12-16-5-3-6-19(23)9-16)21(28)22(18)7-4-8-26(20)22/h3,5-6,9,11,13,15,18,20H,4,7-8,10,12,14H2,1-2H3/t18-,20-,22-/m0/s1
• InChIKey: YNFNIOOXSCFBAD-VCOUNFBDSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(1-isopropylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1-isopropyl-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): 0.75992006
• LogD (pH = 7.4): 2.52209
• Log P: 3.2105005
• 摩尔折射率: 122.2915 cm^3
• 极化性: 42.996616 Å^3
• 极化表面积: 41.37 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: 3.33
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3