1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 745992
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)CCn2cccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCn1cccc1
• InChI: InChI=1S/C18H23N5O/c24-17(6-11-21-9-1-2-10-21)23-13-15-4-5-16(23)14-22(12-15)18-19-7-3-8-20-18/h1-3,7-10,15-16H,4-6,11-14H2/t15-,16+/m0/s1
• InChIKey: KWHSVMOXGHUZTM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrrol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-6-[3-(1H-pyrrol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6936588
• LogD (pH = 7.4): 1.695786
• Log P: 1.6958132
• 摩尔折射率: 93.0934 cm^3
• 极化性: 35.150352 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.55
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4