(5S,9aS,9bS)-5-[4-(furan-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 495417
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCN(CC1)C)c1ccc(c2occc2)cc1)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H31N3O2/c1-26-13-9-21(10-14-26)27-17-20-16-22(28-12-3-11-25(20,28)24(27)29)18-5-7-19(8-6-18)23-4-2-15-30-23/h2,4-8,15,20-22H,3,9-14,16-17H2,1H3/t20-,22-,25-/m0/s1
• InChIKey: AWADSBHJWVLQBL-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(furan-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(furan-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(2-furyl)phenyl]-2-(1-methyl-4-piperidinyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.03

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5889962
• LogD (pH = 7.4): -0.20306388
• Log P: 2.4150178
• 摩尔折射率: 117.7815 cm^3
• 极化性: 47.131012 Å^3
• 极化表面积: 39.93 Å^2