N-{4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-N-methylmethanesulfonamide

• ChemBase编号: 506437
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)cc1)C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N2O3S/c1-13-4-5-15-11-20(12-16(15)10-13)18(21)14-6-8-17(9-7-14)19(2)24(3,22)23/h4,6-9,15-16H,5,10-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: XFZOTEMLKYFMTB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{4-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl}-N-methylmethanesulfonamide
• 别名: N-methyl-N-(4-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}phenyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3106474
• LogD (pH = 7.4): 1.3106476
• Log P: 1.3106476
• 摩尔折射率: 95.7923 cm^3
• 极化性: 37.03003 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2