2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 575789
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C18H24N4/c1-13-2-6-16(8-19)18(20-13)22-11-15-5-7-17(12-22)21(10-15)9-14-3-4-14/h2,6,14-15,17H,3-5,7,9-12H2,1H3/t15-,17-/m1/s1
• InChIKey: ODZHSYPBAQMLMH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61126864
• LogD (pH = 7.4): 0.9254102
• Log P: 2.6433241
• 摩尔折射率: 88.7698 cm^3
• 极化性: 33.767323 Å^3
• 极化表面积: 43.16 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: 2.95
• LOG S: -3.14
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3