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

• ChemBase编号: 426925
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5ncccc5)ccc4)C[C@H]2CN1C1CCN(CC1)C)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1ccccn1
• InChI: InChI=1S/C24H31N5O/c1-26-14-8-19(9-15-26)28-17-18-16-21(29-13-5-10-24(18,29)23(28)30)20-6-4-12-27(20)22-7-2-3-11-25-22/h2-4,6-7,11-12,18-19,21H,5,8-10,13-17H2,1H3/t18-,21-,24-/m0/s1
• InChIKey: FKLINJWUOGKSMG-XZOYJPPVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[1-(pyridin-2-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-5-[1-(2-pyridinyl)-1H-pyrrol-2-yl]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): -3.7022936
• LogD (pH = 7.4): -0.17983028
• Log P: 1.9658506
• 摩尔折射率: 128.0409 cm^3
• 极化性: 45.708576 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.29
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3