[(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 502963
• 分子式: C20H32N2O5
• 平均质量: 380.47848
• 单一同位素质量: 380.23112213
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H32N2O5/c1-24-18-8-15(9-19(25-2)20(18)26-3)10-22-12-16(17(13-22)14-23)11-21-4-6-27-7-5-21/h8-9,16-17,23H,4-7,10-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: VHAYHSGWTJZPJQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-(3,4,5-trimethoxybenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4139383
• LogD (pH = 7.4): -1.0149369
• Log P: 0.2773742
• 摩尔折射率: 104.9356 cm^3
• 极化性: 41.058037 Å^3
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.24
• LOG S: -0.76
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 8