1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 751646
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CCc2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CCc1cccnc1
• InChI: InChI=1S/C20H29N3O/c24-20(9-7-16-5-2-10-21-11-16)23-14-18-6-8-19(15-23)22(13-18)12-17-3-1-4-17/h2,5,10-11,17-19H,1,3-4,6-9,12-15H2/t18-,19-/m1/s1
• InChIKey: ZMDAWAXWZJUXSU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(3-pyridin-3-ylpropanoyl)-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): -1.3403318
• LogD (pH = 7.4): 0.081028536
• Log P: 2.1206515
• 摩尔折射率: 95.8398 cm^3
• 极化性: 37.6036 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5