N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 524608
• 分子式: C14H28N2O4S
• 平均质量: 320.44812
• 单一同位素质量: 320.17697839
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)CCCO)C(C)C)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H28N2O4S/c1-11(2)12-9-16(6-4-7-17)10-13(12)15-14(18)5-8-21(3,19)20/h11-13,17H,4-10H2,1-3H3,(H,15,18)/t12-,13+/m1/s1
• InChIKey: PDPVLCZGIIBCMU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-isopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-isopropyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.324289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.552815
• LogD (pH = 7.4): -1.8796394
• Log P: -1.4694376
• 摩尔折射率: 83.2623 cm^3
• 极化性: 33.361588 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.81
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8