N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]morpholine-4-sulfonamide

• ChemBase编号: 731874
• 分子式: C14H26N6O3S
• 平均质量: 358.45964
• 单一同位素质量: 358.17870972
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nn[nH]c1)CCC)N1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCOCC1)Cc1c[nH]nn1
• InChI: InChI=1S/C14H26N6O3S/c1-2-3-12-9-19(10-13-8-15-18-16-13)11-14(12)17-24(21,22)20-4-6-23-7-5-20/h8,12,14,17H,2-7,9-11H2,1H3,(H,15,16,18)/t12-,14-/m0/s1
• InChIKey: ULVMZIMNRXJJTQ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]morpholine-4-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]morpholine-4-sulfonamide
• 别名: N-[(3R*,4S*)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)-3-pyrrolidinyl]-4-morpholinesulfonamide

理论计算性质

JChem

• Acid pKa: 8.806821
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2986629
• LogD (pH = 7.4): -0.52097267
• Log P: -0.47421575
• 摩尔折射率: 90.9451 cm^3
• 极化性: 36.039097 Å^3
• 极化表面积: 103.45 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.53
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 5