2-chloro-5-acetamido-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]benzamide

• ChemBase编号: 627074
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2c(ccc(c2)NC(=O)C)Cl)CC1
• Canonical SMILES: O=C(c1cc(ccc1Cl)NC(=O)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H21ClN2O2/c1-11(23)22-14-3-5-17(20)15(9-14)18(24)21-10-12-8-13-2-4-16(12)19(13)6-7-19/h2-5,9,12-13,16H,6-8,10H2,1H3,(H,21,24)(H,22,23)/t12-,13-,16-/m1/s1
• InChIKey: BCOXGFMTAINHFQ-XJKCOSOUSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.241457
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4307628
• LogD (pH = 7.4): 2.4307623
• Log P: 2.4307628
• 摩尔折射率: 96.478 cm^3
• 极化性: 35.923542 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.8
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4