methyl 4-[(5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate

• ChemBase编号: 620947
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C(=O)OC)cc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H28N2O4/c1-30-21-6-3-5-17(13-21)15-26-16-20-14-22(27-12-4-11-25(20,27)24(26)29)18-7-9-19(10-8-18)23(28)31-2/h3,5-10,13,20,22H,4,11-12,14-16H2,1-2H3/t20-,22-,25-/m0/s1
• InChIKey: OROIRTDEIUFPBO-XTJBDQBJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3912567
• LogD (pH = 7.4): 2.1456134
• Log P: 3.2510185
• 摩尔折射率: 117.9044 cm^3
• 极化性: 45.816643 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4