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

• ChemBase编号: 458639
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(=O)[nH]c(nc3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H26N4O3/c1-12-20-8-15(18(25)21-12)7-17(24)22-10-14-5-6-16(11-22)23(19(14)26)9-13-3-2-4-13/h8,13-14,16H,2-7,9-11H2,1H3,(H,20,21,25)/t14-,16+/m0/s1
• InChIKey: MRVDKVOFOGTBPS-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36608416
• LogD (pH = 7.4): -0.37156054
• Log P: -0.36598137
• 摩尔折射率: 95.6765 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.49
• LOG S: -2.23
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4