2-methanesulfonamido-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 711479
• 分子式: C15H29N3O4S
• 平均质量: 347.47346
• 单一同位素质量: 347.18787742
• SMILES: S(=O)(=O)(NCC(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)C1CCOCC1
• InChI: InChI=1S/C15H29N3O4S/c1-3-4-12-10-18(13-5-7-22-8-6-13)11-14(12)17-15(19)9-16-23(2,20)21/h12-14,16H,3-11H2,1-2H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: IRNMKJIZCXDAGD-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(methylsulfonyl)-N~1~-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 10.233665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4936337
• LogD (pH = 7.4): -3.174811
• Log P: -1.4290582
• 摩尔折射率: 88.4467 cm^3
• 极化性: 35.701435 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.04
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6