N-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 644011
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(N(CCC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)C)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H23N3O3S/c1-17(22(2,20)21)9-8-15(19)18-10-13(14(16)11-18)12-6-4-3-5-7-12/h3-7,13-14H,8-11,16H2,1-2H3/t13-,14+/m1/s1
• InChIKey: MLZTVLUPTIRBDK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8699753
• LogD (pH = 7.4): -2.5489318
• Log P: -0.9681462
• 摩尔折射率: 85.2877 cm^3
• 极化性: 34.23599 Å^3
• 极化表面积: 83.71 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.15
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4