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

• ChemBase编号: 704422
• 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(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H32N4O2/c1-4-10-28-17(2)21(14-25-28)22-13-19-16-26(15-18-7-5-8-20(12-18)30-3)23(29)24(19)9-6-11-27(22)24/h5,7-8,12,14,19,22H,4,6,9-11,13,15-16H2,1-3H3/t19-,22-,24-/m0/s1
• InChIKey: XWZXRTMZEXXLRK-APTRMMRNSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-(5-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-(5-methyl-1-propylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-(5-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): 0.028100314
• LogD (pH = 7.4): 1.7993549
• Log P: 2.7542932
• 摩尔折射率: 129.2048 cm^3
• 极化性: 45.411793 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: -3.51
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3