(1S,5R)-6-propyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 406084
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-2-9-25-17-4-3-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-5-7-21-8-6-14/h5-8,10-11,15,17H,2-4,9,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: GWLISIHYRBHNIH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0245769
• LogD (pH = 7.4): 1.0264968
• Log P: 1.0265213
• 摩尔折射率: 111.6656 cm^3
• 极化性: 38.93052 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.22
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4