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

• ChemBase编号: 540285
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c2c(ncc1)cccc2)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C18H25N3O2S/c1-13(2)16-11-21(12-18(16)20-24(3,22)23)10-14-8-9-19-17-7-5-4-6-15(14)17/h4-9,13,16,18,20H,10-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: IJZQLFMGDMQJJC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.5018215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2150506
• LogD (pH = 7.4): 0.51210535
• Log P: 1.5870285
• 摩尔折射率: 95.6492 cm^3
• 极化性: 39.625313 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.98
• LOG S: -2.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4