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

• ChemBase编号: 839979
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2cnccc2)CCC3)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C22H29N5O/c1-4-27-16(3)20(15(2)24-27)19-11-18-14-25(13-17-7-5-9-23-12-17)21(28)22(18)8-6-10-26(19)22/h5,7,9,12,18-19H,4,6,8,10-11,13-14H2,1-3H3/t18-,19-,22-/m0/s1
• InChIKey: KOUATGOITFTLNK-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-3,5-dimethyl-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-ethyl-3,5-dimethylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-3,5-dimethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5461569
• LogD (pH = 7.4): 0.25879043
• Log P: 1.3031398
• 摩尔折射率: 120.6522 cm^3
• 极化性: 41.915253 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3