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

• ChemBase编号: 861029
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C18H29N3O3/c1-2-16-9-17(19-24-16)18(23)21-11-14(15(12-21)13-22)10-20-7-5-3-4-6-8-20/h9,14-15,22H,2-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: UKRPNXMJZKWDHT-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.323103
• LogD (pH = 7.4): -1.149205
• Log P: 1.0928984
• 摩尔折射率: 94.2873 cm^3
• 极化性: 35.5725 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.02
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5