[(3R,4R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 678468
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: N1(Cc2c(cc(c(c2)Cl)OC)OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C19H29ClN2O3/c1-24-18-8-19(25-2)17(20)7-14(18)9-22-11-15(16(12-22)13-23)10-21-5-3-4-6-21/h7-8,15-16,23H,3-6,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: NGWQHZWOWYDYNC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-chloro-2,4-dimethoxybenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6513176
• LogD (pH = 7.4): -0.96465605
• Log P: 1.663388
• 摩尔折射率: 101.7437 cm^3
• 极化性: 39.71801 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: 1.76
• LOG S: -2.38
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7