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

• ChemBase编号: 487559
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(OC3CCCC3)cc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C28H34N2O3/c1-32-26-10-5-2-7-21(26)18-29-19-22-17-25(30-16-6-15-28(22,30)27(29)31)20-11-13-24(14-12-20)33-23-8-3-4-9-23/h2,5,7,10-14,22-23,25H,3-4,6,8-9,15-19H2,1H3/t22-,25-,28-/m0/s1
• InChIKey: NUWOVPUXDSRLEA-ULNCZQIZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(cyclopentyloxy)phenyl]-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(cyclopentyloxy)phenyl]-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(cyclopentyloxy)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): 1.5776639
• LogD (pH = 7.4): 3.3306286
• Log P: 4.444572
• 摩尔折射率: 128.7555 cm^3
• 极化性: 50.556973 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5