1-{2-[(3S,4R)-3-cyclopropyl-4-{[ethyl(methyl)sulfamoyl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 751827
• 分子式: C16H30N4O3S
• 平均质量: 358.4994
• 单一同位素质量: 358.20386184
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCN1C(=O)CCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCN1CCCC1=O)C
• InChI: InChI=1S/C16H30N4O3S/c1-3-18(2)24(22,23)17-15-12-19(11-14(15)13-6-7-13)9-10-20-8-4-5-16(20)21/h13-15,17H,3-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: KMDHJMTZUDADOB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-cyclopropyl-4-{[ethyl(methyl)sulfamoyl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3S,4R)-3-cyclopropyl-4-{[ethyl(methyl)sulfamoyl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one
• 别名: N'-{(3R*,4S*)-4-cyclopropyl-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.5612755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9630446
• LogD (pH = 7.4): -1.2577188
• Log P: -0.77689415
• 摩尔折射率: 93.8154 cm^3
• 极化性: 37.621788 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.23
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6