(1R,2S,9R)-11-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 343132
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N12[C@H]([C@H]3CN(c4cc(N5CCC(CC5)O)ncn4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H29N5O2/c26-16-4-6-23(7-5-16)18-9-19(22-13-21-18)24-10-14-8-15(12-24)17-2-1-3-20(27)25(17)11-14/h9,13-17,26H,1-8,10-12H2/t14?,15?,17-/m0/s1
• InChIKey: MWEFRPWZZSUAMG-DQPZFDDXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-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): -0.5702303
• LogD (pH = 7.4): 0.6297334
• Log P: 0.74842244
• 摩尔折射率: 105.579 cm^3
• 极化性: 39.213974 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.29
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2