1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 664933
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(CC(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(onc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H31N3O3/c1-14-18(15(2)25-20-14)9-19(24)22-11-16(17(12-22)13-23)10-21-7-5-3-4-6-8-21/h16-17,23H,3-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MAMVKXIEAFCUTM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1410441
• LogD (pH = 7.4): -2.070728
• Log P: 0.2960612
• 摩尔折射率: 98.7782 cm^3
• 极化性: 37.530502 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: 1.01
• LOG S: -2.61
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5