N-[(3S,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 525875
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc2c(c1)CCCO2)C
• InChI: InChI=1S/C18H26N2O4S/c1-12(2)15-10-20(11-16(15)19-25(3,22)23)18(21)14-6-7-17-13(9-14)5-4-8-24-17/h6-7,9,12,15-16,19H,4-5,8,10-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: RKGDEVUVZKNPKN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2740339
• LogD (pH = 7.4): 1.2736541
• Log P: 1.2740389
• 摩尔折射率: 96.4308 cm^3
• 极化性: 37.907867 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3