(5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 509568
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1C1=Cc3c(OC1)ccc(c3)OC)Cc1cnccc1)CCC2
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C25H27N3O3/c1-30-21-5-6-23-18(11-21)10-19(16-31-23)22-12-20-15-27(14-17-4-2-8-26-13-17)24(29)25(20)7-3-9-28(22)25/h2,4-6,8,10-11,13,20,22H,3,7,9,12,14-16H2,1H3/t20-,22-,25-/m0/s1
• InChIKey: FCEWUZAVDSBWBX-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(6-methoxy-2H-chromen-3-yl)-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5927825
• LogD (pH = 7.4): 1.2172259
• Log P: 1.9632807
• 摩尔折射率: 118.2994 cm^3
• 极化性: 45.80553 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.54
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3