(5S,9aS,9bS)-5-(4-hydroxy-3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 445428
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(c(c1)C)O)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C25H30N2O3/c1-16-11-19(12-17(2)23(16)28)22-13-20-15-26(14-18-5-7-21(30-3)8-6-18)24(29)25(20)9-4-10-27(22)25/h5-8,11-12,20,22,28H,4,9-10,13-15H2,1-3H3/t20-,22-,25-/m0/s1
• InChIKey: PCKFUEHLWXJVHM-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-hydroxy-3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-hydroxy-3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.223897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8954113
• LogD (pH = 7.4): 2.5764415
• Log P: 3.7394931
• 摩尔折射率: 117.9424 cm^3
• 极化性: 45.532803 Å^3
• 极化表面积: 53.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.65
• 极化表面积: 53.01 Å^2