4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 561230
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2nc(=O)[nH]c(c2)CC(C)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)7-16-8-18(22-20(26)21-16)19(25)24-11-15-5-6-17(12-24)23(10-15)9-14-3-4-14/h8,13-15,17H,3-7,9-12H2,1-2H3,(H,21,22,26)/t15-,17-/m1/s1
• InChIKey: QSJJSNIVQAJOKR-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.745158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3893049
• LogD (pH = 7.4): 0.1466779
• Log P: 1.4244332
• 摩尔折射率: 102.272 cm^3
• 极化性: 39.085453 Å^3
• 极化表面积: 65.01 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: 1.99
• LOG S: -3.51
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5