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

• ChemBase编号: 834120
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3cscc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccsc1
• InChI: InChI=1S/C18H21N3OS/c22-18(16-3-6-19-7-4-16)21-10-14-1-2-17(12-21)20(9-14)11-15-5-8-23-13-15/h3-8,13-14,17H,1-2,9-12H2/t14-,17-/m1/s1
• InChIKey: DEFCXYARYVVRHH-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(pyridine-4-carbonyl)-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(pyridine-4-carbonyl)-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-(3-thienylmethyl)-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): -0.46130398
• LogD (pH = 7.4): 1.3008155
• Log P: 1.9756867
• 摩尔折射率: 92.3628 cm^3
• 极化性: 35.306145 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: 1.05
• LOG S: -2.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3