2-(phenylsulfanyl)-N-[1-({[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]acetamide

• ChemBase编号: 359070
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)CSc1ccccc1
• InChI: InChI=1S/C23H26N4O2S/c28-21(24-11-16-10-17-6-7-20(16)23(17)8-9-23)14-27-13-18(12-25-27)26-22(29)15-30-19-4-2-1-3-5-19/h1-7,12-13,16-17,20H,8-11,14-15H2,(H,24,28)(H,26,29)/t16-,17-,20-/m1/s1
• InChIKey: LZVUEKGRKMKESL-MBOZVWFJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-N-[1-({[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]acetamide
• IUPAC传统名: 2-(phenylsulfanyl)-N-[1-({[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}methyl)pyrazol-4-yl]acetamide
• 别名: N-[1-(2-oxo-2-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}ethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0664191
• LogD (pH = 7.4): 2.0664062
• Log P: 2.0664365
• 摩尔折射率: 131.8104 cm^3
• 极化性: 45.53891 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.93
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8