(1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 313539
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccs3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1sccc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-7-9-24-18(14)13-21-10-15-5-6-17(12-21)22(19(15)23)11-16-4-2-3-8-20-16/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: VGUBBLGXQIZNHV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-methyl-2-thienyl)methyl]-6-(2-pyridinylmethyl)-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): -0.118574455
• LogD (pH = 7.4): 1.6559916
• Log P: 2.6868877
• 摩尔折射率: 96.01 cm^3
• 极化性: 37.278637 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4