(1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 826070
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O/c26-21(20-4-2-10-24(20)18-7-8-18)25-14-17-5-6-19(25)15-23(13-17)12-16-3-1-9-22-11-16/h1-4,9-11,17-19H,5-8,12-15H2/t17-,19+/m0/s1
• InChIKey: DKXQXOQKLXOJDE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-cyclopropylpyrrole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5522996
• LogD (pH = 7.4): 1.2082309
• Log P: 1.8843704
• 摩尔折射率: 102.0012 cm^3
• 极化性: 39.08063 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.02
• LOG S: -1.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4