2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 794031
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CC2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C19H24N4O/c1-12-7-13(2)21-18(17(12)8-20)22-10-15-5-6-16(11-22)23(19(15)24)9-14-3-4-14/h7,14-16H,3-6,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KTEVAWCAZANWPB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4533463
• LogD (pH = 7.4): 2.4966283
• Log P: 2.4972095
• 摩尔折射率: 93.4842 cm^3
• 极化性: 35.213573 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.73
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3