(1S,5R)-3-(3-chloropyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 606340
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: N1(C(=O)[C@@H]2CN(c3ncccc3Cl)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)c1ncccc1Cl
• InChI: InChI=1S/C17H22ClN3O/c18-15-5-2-8-19-16(15)20-10-13-6-7-14(11-20)21(17(13)22)9-12-3-1-4-12/h2,5,8,12-14H,1,3-4,6-7,9-11H2/t13-,14+/m0/s1
• InChIKey: IKTNFFBSBNGBNG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chloropyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chloropyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-2-pyridinyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9826376
• LogD (pH = 7.4): 3.0440884
• Log P: 3.0449352
• 摩尔折射率: 87.5357 cm^3
• 极化性: 33.5897 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3