[(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 736306
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cc(no1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c26-16-19-15-25(14-18(19)13-24-10-6-1-2-7-11-24)22(27)21-12-20(23-28-21)17-8-4-3-5-9-17/h3-5,8-9,12,18-19,26H,1-2,6-7,10-11,13-16H2/t18-,19-/m1/s1
• InChIKey: RIGTUIUDISYORR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(3-phenylisoxazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• LogD (pH = 7.4): -0.27622074
• Log P: 1.9380411
• 摩尔折射率: 109.6273 cm^3
• 极化性: 42.891933 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4725316

Provided by Chembridge

• Log P: 0.48
• LOG S: -2.41
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1