1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 697981
• 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(C(=O)CCn2ncnc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)CCn1ncnc1)C
• InChI: InChI=1S/C14H26N6O3S/c1-11(2)12-7-19(8-13(12)17-24(22,23)18(3)4)14(21)5-6-20-10-15-9-16-20/h9-13,17H,5-8H2,1-4H3/t12-,13+/m0/s1
• InChIKey: XEFHRSVPMBJYBX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.651277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2629429
• LogD (pH = 7.4): -1.2629144
• Log P: -1.2626957
• 摩尔折射率: 102.2304 cm^3
• 极化性: 35.768417 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.31
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5