2-[(3R,4S)-3-[1-(methoxymethyl)cyclobutaneamido]-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 849320
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)CC(=O)O)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C16H28N2O4/c1-11(2)12-7-18(9-14(19)20)8-13(12)17-15(21)16(10-22-3)5-4-6-16/h11-13H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13+/m1/s1
• InChIKey: PQJZEJHJCMQZCH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[1-(methoxymethyl)cyclobutaneamido]-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-isopropyl-4-[1-(methoxymethyl)cyclobutaneamido]pyrrolidin-1-yl]acetic acid
• 别名: [(3S*,4R*)-3-isopropyl-4-({[1-(methoxymethyl)cyclobutyl]carbonyl}amino)-1-pyrrolidinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.6035875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7369156
• LogD (pH = 7.4): -1.7418321
• Log P: -1.7369711
• 摩尔折射率: 82.626 cm^3
• 极化性: 32.72044 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -4.33
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7