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

• ChemBase编号: 324826
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C19H26N4/c1-13-7-14(2)21-19(18(13)8-20)23-11-16-5-6-17(12-23)22(10-16)9-15-3-4-15/h7,15-17H,3-6,9-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GVLBVLIJCQBHAY-IAGOWNOFSA-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]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-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): -0.107683435
• LogD (pH = 7.4): 1.4222182
• Log P: 3.1567454
• 摩尔折射率: 93.811 cm^3
• 极化性: 35.532433 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: 3.41
• LOG S: -3.63
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3