1-{3-oxo-3-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 669001
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N5O3/c26-18-5-8-24(20(28)22-18)9-6-19(27)25-13-16-3-4-17(25)14-23(12-16)11-15-2-1-7-21-10-15/h1-2,5,7-8,10,16-17H,3-4,6,9,11-14H2,(H,22,26,28)/t16-,17+/m0/s1
• InChIKey: IRJVSSGRSRJLJV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-oxo-3-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.771874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9218462
• LogD (pH = 7.4): -1.1510042
• Log P: -0.4746225
• 摩尔折射率: 103.5928 cm^3
• 极化性: 39.807667 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.42
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 5