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

• ChemBase编号: 468904
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)nccc1N1CCC(CC1)O
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C19H29N5O2/c1-2-9-24-15-4-3-14(18(24)26)12-23(13-15)19-20-8-5-17(21-19)22-10-6-16(25)7-11-22/h5,8,14-16,25H,2-4,6-7,9-13H2,1H3/t14-,15+/m0/s1
• InChIKey: GKNSZRLQOISHCN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34303716
• LogD (pH = 7.4): 1.3793333
• Log P: 1.4941264
• 摩尔折射率: 102.3806 cm^3
• 极化性: 38.102627 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.43
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4