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

• ChemBase编号: 388495
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2cc(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)c1cccc(c1)C)C
• InChI: InChI=1S/C18H28N2O3/c1-14-5-4-6-15(9-14)18(22)20-11-16(17(12-20)13-21)10-19(2)7-8-23-3/h4-6,9,16-17,21H,7-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: BXIIJCMZRFVWQA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-methylbenzoyl)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): -2.3762963
• LogD (pH = 7.4): -0.75477326
• Log P: 0.79193
• 摩尔折射率: 92.8853 cm^3
• 极化性: 35.4497 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: -0.97
• LOG S: -2.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7