(1S,6R)-9-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 402781
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(N2[C@H]3CC(=O)NC[C@@H]2CC3)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H21N5O/c1-11-3-6-15(12(2)21-11)16-7-8-19-18(22-16)23-13-4-5-14(23)10-20-17(24)9-13/h3,6-8,13-14H,4-5,9-10H2,1-2H3,(H,20,24)/t13-,14+/m1/s1
• InChIKey: RBXCASVCOJYAIJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.039122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9126543
• LogD (pH = 7.4): 1.3888624
• Log P: 1.4002451
• 摩尔折射率: 91.3025 cm^3
• 极化性: 35.900166 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.64
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2