[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 819421
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C22H31N3O3/c1-23(11-12-28-3)13-18-14-25(15-19(18)16-26)22(27)21-10-9-20(24(21)2)17-7-5-4-6-8-17/h4-10,18-19,26H,11-16H2,1-3H3/t18-,19-/m1/s1
• InChIKey: QGYIOWCEYNKMCJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methyl-5-phenylpyrrole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• 极化性: 44.101418 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0989296
• LogD (pH = 7.4): -0.47740662
• Log P: 1.0692964
• 摩尔折射率: 112.3908 cm^3

Provided by Chembridge

• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.55