N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 780517
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: c1(C(=O)N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)c2c(sc1)CCCC2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C17H26N2O3S2/c1-3-6-12-9-19(10-15(12)18-24(2,21)22)17(20)14-11-23-16-8-5-4-7-13(14)16/h11-12,15,18H,3-10H2,1-2H3/t12-,15-/m1/s1
• InChIKey: GRDLZIDRQFIHIM-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)pyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4699345
• LogD (pH = 7.4): 2.469655
• Log P: 2.4699383
• 摩尔折射率: 96.6355 cm^3
• 极化性: 37.67279 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.23
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4