(1S,5R)-3-(pyrimidin-2-yl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 539267
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C22H27N5O/c28-21(19-6-1-2-7-20(19)25-12-3-4-13-25)27-15-17-8-9-18(27)16-26(14-17)22-23-10-5-11-24-22/h1-2,5-7,10-11,17-18H,3-4,8-9,12-16H2/t17-,18+/m0/s1
• InChIKey: VOQUEFOMXMXWAX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrimidin-2-yl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrimidin-2-yl)-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-6-[2-(1-pyrrolidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.846053
• LogD (pH = 7.4): 2.848648
• Log P: 2.8486812
• 摩尔折射率: 111.8797 cm^3
• 极化性: 41.315826 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3