5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 850443
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20-19(9-22-13-23-20)21(27)25-11-14-5-6-17(25)12-24(10-14)18-7-15-3-1-2-4-16(15)8-18/h1-4,9,13-14,17-18H,5-8,10-12H2,(H,22,23,26)/t14-,17+/m0/s1
• InChIKey: RMBPVFMOYCMPPV-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.938572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.130624
• LogD (pH = 7.4): -0.7183075
• Log P: 0.5215105
• 摩尔折射率: 102.768 cm^3
• 极化性: 39.313087 Å^3
• 极化表面积: 65.01 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: 0.69
• LOG S: -2.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2