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

• ChemBase编号: 597215
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: C1(=O)[C@@]23N([C@H](c4c5c(c(cc4)OC)cccc5)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1ccc(c2c1cccc2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C25H30N2O2/c1-29-23-12-11-20(19-9-4-5-10-21(19)23)22-15-17-16-26(18-7-2-3-8-18)24(28)25(17)13-6-14-27(22)25/h4-5,9-12,17-18,22H,2-3,6-8,13-16H2,1H3/t17-,22-,25-/m0/s1
• InChIKey: UXULXOQHMBLYFI-WVBBGBOVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(4-methoxynaphthalen-1-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(4-methoxynaphthalen-1-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6006281
• LogD (pH = 7.4): 2.1214411
• Log P: 3.867247
• 摩尔折射率: 114.1299 cm^3
• 极化性: 45.983234 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2