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

• ChemBase编号: 694917
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(c2nccc(C#N)c2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H22N4/c18-8-14-5-6-19-17(7-14)21-11-15-3-4-16(12-21)20(10-15)9-13-1-2-13/h5-7,13,15-16H,1-4,9-12H2/t15-,16-/m1/s1
• InChIKey: APLBGFBHYPUUHH-HZPDHXFCSA-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]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• 别名: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8426454
• LogD (pH = 7.4): 0.5242011
• Log P: 2.511954
• 摩尔折射率: 84.1783 cm^3
• 极化性: 31.999474 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: 2.21
• LOG S: -2.4
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3