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

• ChemBase编号: 842982
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)c2n(ccc2)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccn1C)C
• InChI: InChI=1S/C16H27N3O3/c1-17(7-8-22-3)9-13-10-19(11-14(13)12-20)16(21)15-5-4-6-18(15)2/h4-6,13-14,20H,7-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: CKWZUCBQJAYSIA-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.666156
• LogD (pH = 7.4): -2.0446332
• Log P: -0.49793008
• 摩尔折射率: 87.3771 cm^3
• 极化性: 33.174732 Å^3
• 极化表面积: 57.94 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: 4
• 质子供体: 1
• Log P: -2.81
• LOG S: -0.37
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 7