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

• ChemBase编号: 705972
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)C2(C)CCCC2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCOC)C)C(=O)C1(C)CCCC1
• InChI: InChI=1S/C17H32N2O3/c1-17(6-4-5-7-17)16(21)19-11-14(15(12-19)13-20)10-18(2)8-9-22-3/h14-15,20H,4-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: SXTKVEYKUMFSPE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methylcyclopentanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methylcyclopentanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methylcyclopentyl)carbonyl]-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): -2.5189528
• LogD (pH = 7.4): -0.8974288
• Log P: 0.64928204
• 摩尔折射率: 88.2758 cm^3
• 极化性: 34.634075 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: -0.1
• LOG S: -2.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7