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

• ChemBase编号: 632931
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: N1(C(=O)CSCC2CC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CSCC1CC1
• InChI: InChI=1S/C20H28N2OS/c23-20(15-24-14-17-6-7-17)22-12-18-8-9-19(13-22)21(11-18)10-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t18-,19-/m1/s1
• InChIKey: FUEGRDZLTNXVGL-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20859307
• LogD (pH = 7.4): 1.9827253
• Log P: 2.8491166
• 摩尔折射率: 101.2148 cm^3
• 极化性: 39.730316 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6