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

• ChemBase编号: 590513
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(c(n(c(c1)C)C)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)c1cc(n(c1C)C)C)C
• InChI: InChI=1S/C18H31N3O3/c1-13-8-17(14(2)20(13)4)18(23)21-10-15(16(11-21)12-22)9-19(3)6-7-24-5/h8,15-16,22H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: HVZGRBARZQHSAP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1870348
• LogD (pH = 7.4): -1.5655118
• Log P: -0.018808568
• 摩尔折射率: 97.799 cm^3
• 极化性: 36.696 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: -1.52
• LOG S: -1.67
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 7