(5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-5-[2-(prop-2-en-1-yloxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 357830
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OCC=C)cccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: C=CCOc1ccccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C26H30N2O3/c1-3-15-31-24-12-7-5-10-21(24)22-16-20-18-27(17-19-9-4-6-11-23(19)30-2)25(29)26(20)13-8-14-28(22)26/h3-7,9-12,20,22H,1,8,13-18H2,2H3/t20-,22-,26-/m0/s1
• InChIKey: KLGXTOOGMGPBMS-YBXDKENTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1317726
• LogD (pH = 7.4): 2.9049308
• Log P: 3.82112
• 摩尔折射率: 121.505 cm^3
• 极化性: 47.362713 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.74
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6