2-[(3R,4S)-3-(3,4-dihydro-2H-1-benzopyran-6-amido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 636958
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc3c(OCCC3)cc2)C1)C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C[C@@H]([C@H](C1)NC(=O)c1ccc2c(c1)CCCO2)C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-12(2)15-9-21(11-18(22)23)10-16(15)20-19(24)14-5-6-17-13(8-14)4-3-7-25-17/h5-6,8,12,15-16H,3-4,7,9-11H2,1-2H3,(H,20,24)(H,22,23)/t15-,16+/m1/s1
• InChIKey: MNSHDKJATFJWGE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3,4-dihydro-2H-1-benzopyran-6-amido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-(3,4-dihydro-2H-1-benzopyran-6-amido)-4-isopropylpyrrolidin-1-yl]acetic acid
• 别名: {(3R*,4S*)-3-[(3,4-dihydro-2H-chromen-6-ylcarbonyl)amino]-4-isopropyl-1-pyrrolidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4026092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69953644
• LogD (pH = 7.4): -0.7041942
• Log P: -0.69955766
• 摩尔折射率: 94.6432 cm^3
• 极化性: 36.460976 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -6.26
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5