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

• ChemBase编号: 501063
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CSCC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CSCC1CC1
• InChI: InChI=1S/C20H26N2O2S/c23-19(14-25-13-15-6-7-15)22-11-16-8-9-18(22)12-21(10-16)20(24)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2/t16-,18+/m0/s1
• InChIKey: COWVGHOZPUJHAK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(cyclopropylmethyl)sulfanyl]ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-{[(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): 2.205712
• LogD (pH = 7.4): 2.2057123
• Log P: 2.2057123
• 摩尔折射率: 101.5439 cm^3
• 极化性: 39.18727 Å^3
• 极化表面积: 40.62 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: 2.08
• LOG S: -3.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5