[(3R,4S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 763920
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc(cc1)C)c1c(CN2C[C@H]([C@H](C2)CO)CN2CCOCC2)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C22H30N2O3/c1-17-6-7-22(27-17)21-5-3-2-4-18(21)12-24-14-19(20(15-24)16-25)13-23-8-10-26-11-9-23/h2-7,19-20,25H,8-16H2,1H3/t19-,20-/m1/s1
• InChIKey: MKRMBWFELIQPGH-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[2-(5-methyl-2-furyl)benzyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4438763
• LogD (pH = 7.4): -0.53225386
• Log P: 1.6574214
• 摩尔折射率: 108.2228 cm^3
• 极化性: 43.08462 Å^3
• 极化表面积: 49.08 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: 1.85
• LOG S: -2.47
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6