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

• ChemBase编号: 817056
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1[nH]ccc1
• InChI: InChI=1S/C18H22N4O/c23-18(17-4-2-8-20-17)22-12-15-5-6-16(22)13-21(11-15)10-14-3-1-7-19-9-14/h1-4,7-9,15-16,20H,5-6,10-13H2/t15-,16+/m0/s1
• InChIKey: GPLXEMLGKWPXMF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2489272
• LogD (pH = 7.4): 0.51257974
• Log P: 1.1951299
• 摩尔折射率: 89.8933 cm^3
• 极化性: 34.36574 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: -0.7
• LOG S: -0.88
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3