6-chloro-N-[(3R,4S)-4-cyclopropyl-1-propanoylpyrrolidin-3-yl]-2H-chromene-3-carboxamide

• ChemBase编号: 373015
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)N[C@@H]1[C@H](CN(C(=O)CC)C1)C1CC1
• Canonical SMILES: CCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-2-19(24)23-9-16(12-3-4-12)17(10-23)22-20(25)14-7-13-8-15(21)5-6-18(13)26-11-14/h5-8,12,16-17H,2-4,9-11H2,1H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: VDUYEKKSLRKHQZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(3R,4S)-4-cyclopropyl-1-propanoylpyrrolidin-3-yl]-2H-chromene-3-carboxamide
• IUPAC传统名: 6-chloro-N-[(3R,4S)-4-cyclopropyl-1-propanoylpyrrolidin-3-yl]-2H-chromene-3-carboxamide
• 别名: 6-chloro-N-[(3R*,4S*)-4-cyclopropyl-1-propionylpyrrolidin-3-yl]-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.558625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2740107
• LogD (pH = 7.4): 2.2740114
• Log P: 2.2740116
• 摩尔折射率: 100.1649 cm^3
• 极化性: 38.733383 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4