N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3-oxopiperazin-1-yl)acetamide

• ChemBase编号: 859234
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CN1CC(=O)NCC1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C14H26N4O4S/c1-10(2)11-6-18(23(3,21)22)7-12(11)16-14(20)9-17-5-4-15-13(19)8-17/h10-12H,4-9H2,1-3H3,(H,15,19)(H,16,20)/t11-,12+/m1/s1
• InChIKey: ALVPPDRLPLIQPV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3-oxopiperazin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(3-oxopiperazin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(3-oxo-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.751529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3503654
• LogD (pH = 7.4): -2.293014
• Log P: -2.292231
• 摩尔折射率: 85.65 cm^3
• 极化性: 34.420647 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -0.86
• LOG S: -2.3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4