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

• ChemBase编号: 742649
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C18H27ClN2O3/c1-13-4-5-14(8-17(13)19)18(23)21-10-15(16(11-21)12-22)9-20(2)6-7-24-3/h4-5,8,15-16,22H,6-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: JTWLXJIKUJMCPC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chloro-4-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chloro-4-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3-chloro-4-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}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): -1.7722515
• LogD (pH = 7.4): -0.1507286
• Log P: 1.3959746
• 摩尔折射率: 97.6901 cm^3
• 极化性: 37.33567 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: -0.17
• LOG S: -2.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7