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

• ChemBase编号: 434891
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2cc(OC)ccc2)CCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C24H32N4O2/c1-4-10-27-16-21(17(2)25-27)22-13-19-15-26(14-18-7-5-8-20(12-18)30-3)23(29)24(19)9-6-11-28(22)24/h5,7-8,12,16,19,22H,4,6,9-11,13-15H2,1-3H3/t19-,22-,24-/m0/s1
• InChIKey: IJQVMOVPBUIEEH-APTRMMRNSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(3-methyl-1-propylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-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): -0.011456433
• LogD (pH = 7.4): 1.7614691
• Log P: 2.6861022
• 摩尔折射率: 128.6466 cm^3
• 极化性: 45.410316 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3