[(3R,4S)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 573750
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C19H29ClN2O3/c1-2-25-19-4-3-15(9-18(19)20)10-22-12-16(17(13-22)14-23)11-21-5-7-24-8-6-21/h3-4,9,16-17,23H,2,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GNALJNMMVAQMRB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(3-chloro-4-ethoxybenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9973495
• LogD (pH = 7.4): 0.4124923
• Log P: 1.5535693
• 摩尔折射率: 101.5626 cm^3
• 极化性: 39.739002 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.0
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7