1-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 452776
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H28N4O3/c24-17-6-8-21(19(26)20-17)9-7-18(25)23-12-15-4-5-16(13-23)22(11-15)10-14-2-1-3-14/h6,8,14-16H,1-5,7,9-13H2,(H,20,24,26)/t15-,16-/m1/s1
• InChIKey: ZYMOANAUOBYQGA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.934329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0027018
• LogD (pH = 7.4): -1.673097
• Log P: -0.16824096
• 摩尔折射率: 97.6801 cm^3
• 极化性: 37.754013 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.49
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5