1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 622122
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1(C(=O)CSc2ccccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CSc1ccccc1
• InChI: InChI=1S/C19H26N2OS/c22-19(14-23-18-4-2-1-3-5-18)21-12-16-8-9-17(13-21)20(11-16)10-15-6-7-15/h1-5,15-17H,6-14H2/t16-,17-/m1/s1
• InChIKey: UVAWKDJQIQTKFY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(phenylsulfanyl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(phenylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.829292
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.47946715
• LogD (pH = 7.4): 1.19672
• Log P: 2.606305
• 摩尔折射率: 96.4782 cm^3
• 极化性: 37.869396 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.61
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5