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

• ChemBase编号: 351428
• 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(cc1)OC)C)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H30N2O3/c1-17-12-19(8-9-23(17)30-3)22-14-20-16-26(15-18-6-4-7-21(13-18)29-2)24(28)25(20)10-5-11-27(22)25/h4,6-9,12-13,20,22H,5,10-11,14-16H2,1-3H3/t20-,22-,25-/m0/s1
• InChIKey: MOEWESIGMIOAHI-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-methoxy-3-methylphenyl)-2-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-methoxy-3-methylphenyl)-2-[(3-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-(4-methoxy-3-methylphenyl)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): 0.61384517
• LogD (pH = 7.4): 2.3332071
• Log P: 3.6032915
• 摩尔折射率: 117.3835 cm^3
• 极化性: 45.682003 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3