N-{1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide

• ChemBase编号: 491231
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: N1(C(=O)C(NC(=O)C)(C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CC(=O)NC(C(=O)N1C[C@@H]([C@H](C1)N)C1CC1)(C)C
• InChI: InChI=1S/C13H23N3O2/c1-8(17)15-13(2,3)12(18)16-6-10(9-4-5-9)11(14)7-16/h9-11H,4-7,14H2,1-3H3,(H,15,17)/t10-,11+/m1/s1
• InChIKey: WLOJNFSBKVIQIH-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide
• 别名: N-{2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-1,1-dimethyl-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.939657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.767295
• LogD (pH = 7.4): -2.7630322
• Log P: -0.78828585
• 摩尔折射率: 68.5502 cm^3
• 极化性: 27.174583 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.16
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3