[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 543497
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c22-12-16-11-21(10-15(16)9-20-6-2-1-3-7-20)19(23)14-4-5-17-18(8-14)25-13-24-17/h4-5,8,15-16,22H,1-3,6-7,9-13H2/t15-,16-/m1/s1
• InChIKey: LSJCJMDSIDYYHF-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5274758
• LogD (pH = 7.4): -1.1013889
• Log P: 0.7990837
• 摩尔折射率: 94.7095 cm^3
• 极化性: 36.58989 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.1
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4