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

• ChemBase编号: 414430
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(OC)cccc2)CCC3)c(nn(c1)CC)C
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1C)CC
• InChI: InChI=1S/C23H30N4O2/c1-4-26-15-19(16(2)24-26)20-12-18-14-25(13-17-8-5-6-9-21(17)29-3)22(28)23(18)10-7-11-27(20)23/h5-6,8-9,15,18,20H,4,7,10-14H2,1-3H3/t18-,20-,23-/m0/s1
• InChIKey: PERHTXYCGJNGRI-LEDOBFOHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethyl-3-methylpyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-(2-methoxybenzyl)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): -0.47029257
• LogD (pH = 7.4): 1.303941
• Log P: 2.1635797
• 摩尔折射率: 124.1226 cm^3
• 极化性: 43.569187 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.21
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3