N-[(3R,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 761448
• 分子式: C16H33N3O3S
• 平均质量: 347.51652
• 单一同位素质量: 347.22426293
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CC(N1CCOCC1)(C)C)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C16H33N3O3S/c1-13(2)14-10-18(11-15(14)17-23(5,20)21)12-16(3,4)19-6-8-22-9-7-19/h13-15,17H,6-12H2,1-5H3/t14-,15+/m1/s1
• InChIKey: ZZCFPRZFAAFDPL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.614214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9554741
• LogD (pH = 7.4): -1.4182631
• Log P: 0.09859517
• 摩尔折射率: 93.2659 cm^3
• 极化性: 37.80831 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5