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

• ChemBase编号: 380277
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(c(cc1)OC)cccc3)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C28H30N2O3/c1-32-21-8-5-7-19(15-21)17-29-18-20-16-25(30-14-6-13-28(20,30)27(29)31)23-11-12-26(33-2)24-10-4-3-9-22(23)24/h3-5,7-12,15,20,25H,6,13-14,16-18H2,1-2H3/t20-,25-,28-/m0/s1
• InChIKey: BCCQPKIIWQBDCF-ATZAZFCXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-(4-methoxy-1-naphthyl)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): 0.8238258
• LogD (pH = 7.4): 2.3587513
• Log P: 4.079347
• 摩尔折射率: 128.7925 cm^3
• 极化性: 51.4533 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: 4.67
• LOG S: -4.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3