2-[N-(4-methylphenyl)methanesulfonamido]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide

• ChemBase编号: 841771
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CN(S(=O)(=O)C)c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H26N2O3S/c1-14-3-6-17(7-4-14)22(26(2,24)25)13-19(23)21-12-15-11-16-5-8-18(15)20(16)9-10-20/h3-8,15-16,18H,9-13H2,1-2H3,(H,21,23)/t15-,16-,18-/m1/s1
• InChIKey: VCCYZEIMMKRTIM-JFIYKMOQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• IUPAC传统名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.855989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5196447
• LogD (pH = 7.4): 1.5196447
• Log P: 1.5196447
• 摩尔折射率: 102.2597 cm^3
• 极化性: 40.12293 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.57
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5