3-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 698534
• 分子式: C16H29N3O3S
• 平均质量: 343.48476
• 单一同位素质量: 343.1929628
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H](c2oc(cc2)C)[C@H](C1)N(C)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N(C)C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H29N3O3S/c1-13-7-8-16(22-13)14-11-19(12-15(14)17(2)3)9-6-10-23(20,21)18(4)5/h7-8,14-15H,6,9-12H2,1-5H3/t14-,15-/m0/s1
• InChIKey: YASKSJRRPIXGDD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[(3R*,4S*)-3-(dimethylamino)-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2471642
• LogD (pH = 7.4): -1.6147059
• Log P: 0.08784967
• 摩尔折射率: 93.2995 cm^3
• 极化性: 36.78657 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.74
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6