[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 633934
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)noc(c1)CC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C20H34N4O3/c1-15(2)9-18-10-19(21-27-18)20(26)24-12-16(17(13-24)14-25)11-23-6-4-5-22(3)7-8-23/h10,15-17,25H,4-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: XMKLRZOEPZJQEC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-isobutylisoxazol-3-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}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): -3.1620278
• LogD (pH = 7.4): -1.5845184
• Log P: 0.43663064
• 摩尔折射率: 107.6094 cm^3
• 极化性: 40.773754 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.63
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6