N-[(3S,4R)-1-(3-hydroxynaphthalene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 737832
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)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)c1cc2ccccc2cc1O)C
• InChI: InChI=1S/C19H24N2O4S/c1-12(2)16-10-21(11-17(16)20-26(3,24)25)19(23)15-8-13-6-4-5-7-14(13)9-18(15)22/h4-9,12,16-17,20,22H,10-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: NQRVSSIBQAGAOA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-hydroxynaphthalene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3-hydroxynaphthalene-2-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(3-hydroxy-2-naphthoyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.9459443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2816238
• LogD (pH = 7.4): 2.175306
• Log P: 2.2831645
• 摩尔折射率: 100.4881 cm^3
• 极化性: 40.58113 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.97
• LOG S: -3.05
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3