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

• ChemBase编号: 737889
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O4/c21-12-16-11-20(10-15(16)9-19-3-5-22-6-4-19)8-14-1-2-17-18(7-14)24-13-23-17/h1-2,7,15-16,21H,3-6,8-13H2/t15-,16-/m1/s1
• InChIKey: VWANLFQVVOCGQT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(1,3-benzodioxol-5-ylmethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4455743
• LogD (pH = 7.4): -1.1029748
• Log P: 0.37362146
• 摩尔折射率: 91.3129 cm^3
• 极化性: 35.961834 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -0.78
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5