N-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 697819
• 分子式: C13H25N3O5S
• 平均质量: 335.4197
• 单一同位素质量: 335.15149192
• SMILES: S(=O)(=O)(NCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C13H25N3O5S/c1-22(19,20)14-6-13(18)16-8-11(12(9-16)10-17)7-15-2-4-21-5-3-15/h11-12,14,17H,2-10H2,1H3/t11-,12-/m1/s1
• InChIKey: SWACAZPXTUSGGJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.970966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.010595
• LogD (pH = 7.4): -3.5520012
• Log P: -3.3574352
• 摩尔折射率: 81.6091 cm^3
• 极化性: 32.715115 Å^3
• 极化表面积: 99.18 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: -2.74
• LOG S: -0.62
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5