N-[(5-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 377837
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C)C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N2O3S/c1-13-4-5-14-9-19(10-15(14)8-13)12-17-7-6-16(22-17)11-18(2)23(3,20)21/h4,6-7,14-15H,5,8-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: VCTBIUULQXXUAA-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.386968
• LogD (pH = 7.4): -1.1100584
• Log P: 1.0008144
• 摩尔折射率: 92.5666 cm^3
• 极化性: 36.273163 Å^3
• 极化表面积: 53.76 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.88
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4