N-[(3R,4S)-4-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]piperidine-1-sulfonamide

• ChemBase编号: 555856
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2nc(on2)C)C1)C1CC1)N1CCCCC1
• Canonical SMILES: Cc1onc(n1)N1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H25N5O3S/c1-11-16-15(17-23-11)19-9-13(12-5-6-12)14(10-19)18-24(21,22)20-7-3-2-4-8-20/h12-14,18H,2-10H2,1H3/t13-,14+/m1/s1
• InChIKey: AHAAHFLESOTVAH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]piperidine-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]piperidine-1-sulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyrrolidinyl]-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.1809635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6151085
• LogD (pH = 7.4): 0.61448234
• Log P: 0.6151189
• 摩尔折射率: 91.5245 cm^3
• 极化性: 35.190117 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.81
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3