[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 599451
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N2O5/c22-13-16-12-21(11-15(16)10-20-3-5-24-6-4-20)19(23)14-1-2-17-18(9-14)26-8-7-25-17/h1-2,9,15-16,22H,3-8,10-13H2/t15-,16-/m1/s1
• InChIKey: CQOQJXSSAHCOQE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0173001
• LogD (pH = 7.4): -0.5676385
• Log P: -0.3798838
• 摩尔折射率: 96.8325 cm^3
• 极化性: 37.312077 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4