3-[(3R,4S)-3-(3-cyclopentylpropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 699566
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)O)C(C)C)NC(=O)CCC1CCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O)CCC1CCCC1
• InChI: InChI=1S/C18H32N2O3/c1-13(2)15-11-20(10-9-18(22)23)12-16(15)19-17(21)8-7-14-5-3-4-6-14/h13-16H,3-12H2,1-2H3,(H,19,21)(H,22,23)/t15-,16+/m1/s1
• InChIKey: RKESGHFXXHAXJD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(3-cyclopentylpropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-3-(3-cyclopentylpropanamido)-4-isopropylpyrrolidin-1-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-3-[(3-cyclopentylpropanoyl)amino]-4-isopropyl-1-pyrrolidinyl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6763797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34599307
• LogD (pH = 7.4): -0.3448439
• Log P: -0.34242147
• 摩尔折射率: 90.0756 cm^3
• 极化性: 35.676945 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.03
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8