[(3R,4S)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 368796
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c25-17-20-16-23(15-19(20)14-22-4-8-26-9-5-22)13-18-2-1-3-21(12-18)24-6-10-27-11-7-24/h1-3,12,19-20,25H,4-11,13-17H2/t19-,20-/m1/s1
• InChIKey: MZHILIGCZXNJOK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(3-morpholin-4-ylbenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.452024
• LogD (pH = 7.4): -1.4594288
• Log P: 0.63993144
• 摩尔折射率: 109.0491 cm^3
• 极化性: 41.958065 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -0.47
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6