[(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 710422
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)(CC1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-15-17-14-22(13-16(17)12-21-8-10-25-11-9-21)19(24)20(6-7-20)18-4-2-1-3-5-18/h1-5,16-17,23H,6-15H2/t16-,17-/m1/s1
• InChIKey: DZHUKTMVEWGMPF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9307523
• LogD (pH = 7.4): 0.52886176
• Log P: 0.72242373
• 摩尔折射率: 97.1998 cm^3
• 极化性: 37.968475 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.26
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5