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

• ChemBase编号: 518297
• 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]1CN(c2ncccn2)C[C@@H]1CCC)N1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCOCC1)c1ncccn1
• InChI: InChI=1S/C15H25N5O3S/c1-2-4-13-11-19(15-16-5-3-6-17-15)12-14(13)18-24(21,22)20-7-9-23-10-8-20/h3,5-6,13-14,18H,2,4,7-12H2,1H3/t13-,14-/m0/s1
• InChIKey: DDQMVOGHMQIZIN-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.239543
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.44076812
• LogD (pH = 7.4): 0.4423435
• Log P: 0.44292697
• 摩尔折射率: 91.9191 cm^3
• 极化性: 36.072685 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.27
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4