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

• ChemBase编号: 774502
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)c2[nH]cc(c2)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C16H27N3O3/c1-12-6-15(17-7-12)16(21)19-9-13(14(10-19)11-20)8-18(2)4-5-22-3/h6-7,13-14,17,20H,4-5,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: RVJQROXUTGZAFW-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3764107
• LogD (pH = 7.4): -1.7548878
• Log P: -0.20818476
• 摩尔折射率: 87.5216 cm^3
• 极化性: 33.17777 Å^3
• 极化表面积: 68.8 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: 2
• Log P: -2.81
• LOG S: -0.37
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 7