[(3R,4R)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 329367
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)ncoc1C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H28N4O3/c1-13-16(18-12-24-13)17(23)21-9-14(15(10-21)11-22)8-20-5-3-4-19(2)6-7-20/h12,14-15,22H,3-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SBEIUQIGQGKTDW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-3-pyrrolidinyl}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): -4.8437934
• LogD (pH = 7.4): -3.2701402
• Log P: -1.2401335
• 摩尔折射率: 93.2032 cm^3
• 极化性: 35.26474 Å^3
• 极化表面积: 73.05 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: 6
• 质子供体: 1
• Log P: -2.12
• LOG S: -1.15
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4