[(3R,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 544555
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(Cc2c(cc3c(c2)OCO3)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C19H28N2O5/c1-23-17-7-19-18(25-13-26-19)6-14(17)8-21-10-15(16(11-21)12-22)9-20-2-4-24-5-3-20/h6-7,15-16,22H,2-5,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: OIBGIKJTSSDZQP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)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): -3.3027062
• LogD (pH = 7.4): -0.90708154
• Log P: 0.2159502
• 摩尔折射率: 97.7761 cm^3
• 极化性: 38.494263 Å^3
• 极化表面积: 63.63 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: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -0.93
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 6