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

• ChemBase编号: 421344
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1c(OC)cccc1)Cc1cnccc1)CCC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C25H27N5O2/c1-32-23-8-3-2-7-21(23)30-16-19(14-27-30)22-12-20-17-28(15-18-6-4-10-26-13-18)24(31)25(20)9-5-11-29(22)25/h2-4,6-8,10,13-14,16,20,22H,5,9,11-12,15,17H2,1H3/t20-,22-,25-/m0/s1
• InChIKey: ZDCHCVPMWVQCDF-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[1-(2-methoxyphenyl)pyrazol-4-yl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3752813
• LogD (pH = 7.4): 1.4276248
• Log P: 2.1156876
• 摩尔折射率: 122.0839 cm^3
• 极化性: 47.580513 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.44
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4