N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase编号: 727486
• 分子式: C17H33N3O3S
• 平均质量: 359.52722
• 单一同位素质量: 359.22426293
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C1CCN(C(=O)C)CC1)C(C)C)CCC
• Canonical SMILES: CCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H33N3O3S/c1-5-10-24(22,23)18-17-12-20(11-16(17)13(2)3)15-6-8-19(9-7-15)14(4)21/h13,15-18H,5-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: DDVDMSWOOMOZSU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-isopropylpyrrolidin-3-yl]propane-1-sulfonamide
• 别名: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8657994
• LogD (pH = 7.4): -1.1599796
• Log P: -0.03116567
• 摩尔折射率: 96.234 cm^3
• 极化性: 38.647537 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5