(1R,5R)-6-(cyclohexylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 754843
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCCCC1
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(18-8-10-21-11-9-18)23-14-17-6-7-19(15-23)22(13-17)12-16-4-2-1-3-5-16/h8-11,16-17,19H,1-7,12-15H2/t17-,19-/m1/s1
• InChIKey: ICYBJVVTWLHCCS-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclohexylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclohexylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclohexylmethyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78687567
• LogD (pH = 7.4): 0.54382914
• Log P: 2.5850549
• 摩尔折射率: 96.3894 cm^3
• 极化性: 37.385944 Å^3
• 极化表面积: 36.44 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: 2.47
• LOG S: -3.7
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3