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

• ChemBase编号: 769714
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)C)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(o1)C
• InChI: InChI=1S/C21H23ClN2O2/c1-14-6-7-19(26-14)18-11-16-13-23(12-15-4-2-5-17(22)10-15)20(25)21(16)8-3-9-24(18)21/h2,4-7,10,16,18H,3,8-9,11-13H2,1H3/t16-,18-,21-/m0/s1
• InChIKey: SSYMFENHGNAGRW-MDKPJZGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.44722468
• LogD (pH = 7.4): 2.2080743
• Log P: 3.2690654
• 摩尔折射率: 101.7613 cm^3
• 极化性: 39.378624 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.85
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3