3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 747135
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O5/c23-13-17-12-22(11-16(17)10-21-5-7-25-8-6-21)20(24)4-2-15-1-3-18-19(9-15)27-14-26-18/h1,3,9,16-17,23H,2,4-8,10-14H2/t16-,17-/m1/s1
• InChIKey: KBJUQBCRUPGKNN-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.498225
• LogD (pH = 7.4): -0.03861083
• Log P: 0.15495118
• 摩尔折射率: 100.2944 cm^3
• 极化性: 39.35405 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.27
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6