(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 378903
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N4O3/c1-12-7-13(2)22(19(26)20-12)11-17(24)21-9-15-5-6-16(10-21)23(18(15)25)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: HYGIBYFJRQWBIN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.204824
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3079434
• LogD (pH = 7.4): -0.30794272
• Log P: -0.30794272
• 摩尔折射率: 97.458 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.14
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4