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

• ChemBase编号: 552618
• 分子式: C28H33N3O
• 平均质量: 427.58112
• 单一同位素质量: 427.26236269
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCN(CC1)C)c1cc2c(c4c(C2)cccc4)cc1)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C28H33N3O/c1-29-13-9-23(10-14-29)30-18-22-17-26(31-12-4-11-28(22,31)27(30)32)20-7-8-25-21(16-20)15-19-5-2-3-6-24(19)25/h2-3,5-8,16,22-23,26H,4,9-15,17-18H2,1H3/t22-,26-,28-/m0/s1
• InChIKey: YRTREYNACSAJME-MCOVPRHSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.701654
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5732427
• LogD (pH = 7.4): 0.7768646
• Log P: 3.4733193
• 摩尔折射率: 129.0698 cm^3
• 极化性: 51.340378 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.95
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2