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

• ChemBase编号: 376914
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2cnccc2)CCC3)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C20H25N5O/c1-14-17(13-23(2)22-14)18-9-16-12-24(11-15-5-3-7-21-10-15)19(26)20(16)6-4-8-25(18)20/h3,5,7,10,13,16,18H,4,6,8-9,11-12H2,1-2H3/t16-,18-,20-/m0/s1
• InChIKey: GNQIEIQFHKCOSL-QRFRQXIXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1,3-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-(1,3-dimethylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1,3-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): -1.9824324
• LogD (pH = 7.4): -0.16842748
• Log P: 0.74677056
• 摩尔折射率: 110.7539 cm^3
• 极化性: 38.312428 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3