1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 769721
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(C(=O)CSc2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)CSc1ccncc1
• InChI: InChI=1S/C20H24N4OS/c25-20(15-26-19-6-9-21-10-7-19)24-12-16-4-5-18(14-24)23(11-16)13-17-3-1-2-8-22-17/h1-3,6-10,16,18H,4-5,11-15H2/t16-,18-/m1/s1
• InChIKey: NEVIFIQQACUOSU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (1R*,5R*)-6-(2-pyridinylmethyl)-3-[(4-pyridinylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.829226
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20249254
• LogD (pH = 7.4): 1.1017996
• Log P: 1.1963278
• 摩尔折射率: 104.3128 cm^3
• 极化性: 40.861877 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5