[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 640712
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: n1c(cc(o1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H34N4O2/c1-15(2)19-9-18(25-20-19)13-23-11-16(17(12-23)14-24)10-22-6-4-5-21(3)7-8-22/h9,15-17,24H,4-8,10-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MSCQNXCHTANKST-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-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3-isopropylisoxazol-5-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3031063
• LogD (pH = 7.4): -2.289683
• Log P: 0.5354066
• 摩尔折射率: 102.4994 cm^3
• 极化性: 39.433212 Å^3
• 极化表面积: 55.98 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: 0.04
• LOG S: -0.78
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 6