[(3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 612905
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(=O)C2=Cc3c(OC2)ccc(c3)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1=Cc2c(OC1)ccc(c2)Cl)C
• InChI: InChI=1S/C20H27ClN2O4/c1-22(5-6-26-2)9-16-10-23(11-17(16)12-24)20(25)15-7-14-8-18(21)3-4-19(14)27-13-15/h3-4,7-8,16-17,24H,5-6,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: UDJBKIDCCKXJQC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(6-chloro-2H-chromen-3-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3047314
• LogD (pH = 7.4): -0.6832074
• Log P: 0.86349595
• 摩尔折射率: 106.7283 cm^3
• 极化性: 41.09367 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 0.79
• LOG S: -2.75
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7