[(3R,4R)-1-(2-butoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 727675
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)c2c(OCCCC)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c1-2-3-10-27-20-7-5-4-6-19(20)21(25)23-14-17(18(15-23)16-24)13-22-8-11-26-12-9-22/h4-7,17-18,24H,2-3,8-16H2,1H3/t17-,18-/m1/s1
• InChIKey: QTKSWVKTHQBGBD-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33716062
• LogD (pH = 7.4): 1.0951011
• Log P: 1.2732114
• 摩尔折射率: 106.2119 cm^3
• 极化性: 41.007336 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.69
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8