N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 649367
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](c2oc(cc2)C)CN(C1)CCN1C(=O)CCC1)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1NS(=O)(=O)C)CCN1CCCC1=O
• InChI: InChI=1S/C16H25N3O4S/c1-12-5-6-15(23-12)13-10-18(11-14(13)17-24(2,21)22)8-9-19-7-3-4-16(19)20/h5-6,13-14,17H,3-4,7-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: MLOVMUWQHJSHGK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-(5-methyl-2-furyl)-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.913864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4951441
• LogD (pH = 7.4): -1.0731851
• Log P: -0.8940781
• 摩尔折射率: 90.5801 cm^3
• 极化性: 35.87498 Å^3

Provided by Chembridge

• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.16