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

• ChemBase编号: 789097
• 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)c(nc(o1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H29N3O3/c1-13-17(24-14(2)19-13)18(23)21-10-15(16(11-21)12-22)9-20-7-5-3-4-6-8-20/h15-16,22H,3-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GDFSPXBCVQCLHU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(dimethyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(dimethyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]pyrrolidin-3-yl}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): -3.6839697
• LogD (pH = 7.4): -2.5307832
• Log P: -0.2632537
• 摩尔折射率: 93.1627 cm^3
• 极化性: 35.494926 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.32
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4