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

• ChemBase编号: 674519
• 分子式: C18H34N2O3
• 平均质量: 326.47416
• 单一同位素质量: 326.25694296
• SMILES: N1(C(=O)C2CCCCCC2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C18H34N2O3/c1-19(9-10-23-2)11-16-12-20(13-17(16)14-21)18(22)15-7-5-3-4-6-8-15/h15-17,21H,3-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NFXWQHGGHXZZLC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.185829
• LogD (pH = 7.4): -0.56430584
• Log P: 0.98240507
• 摩尔折射率: 92.9768 cm^3
• 极化性: 36.473404 Å^3
• 极化表面积: 53.01 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: 0.49
• LOG S: -2.0
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7