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

• ChemBase编号: 448348
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n[nH]cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5O/c24-17-18-5-2-8-23(18)16(15-4-7-20-21-15)9-14(18)12-22(17)11-13-3-1-6-19-10-13/h1,3-4,6-7,10,14,16H,2,5,8-9,11-12H2,(H,20,21)/t14-,16-,18-/m0/s1
• InChIKey: TXENXVNEXCXPLH-ZVZYQTTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1142576
• LogD (pH = 7.4): 0.47028652
• Log P: 0.7253854
• 摩尔折射率: 90.4993 cm^3
• 极化性: 34.793377 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -1.9
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3