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

• ChemBase编号: 838794
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)C2CCN(CC2)C)CCC3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C25H33N5O/c1-27-13-9-20(10-14-27)29-16-19-15-22(30-12-6-11-25(19,30)24(29)31)21-17-28(2)26-23(21)18-7-4-3-5-8-18/h3-5,7-8,17,19-20,22H,6,9-16H2,1-2H3/t19-,22-,25-/m0/s1
• InChIKey: ZBHADFYIAYUPSV-JTJYXVOQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-methyl-3-phenylpyrazol-4-yl)-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-2-(1-methyl-4-piperidinyl)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): -3.7849486
• LogD (pH = 7.4): -0.3646036
• Log P: 2.1684816
• 摩尔折射率: 133.922 cm^3
• 极化性: 48.83337 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: 2.06
• LOG S: -2.84
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3