1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 385198
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1)C)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H30N4O3/c1-13-15(14(2)20(3)19-13)5-6-18(24)22-8-4-7-21(9-10-22)16-11-25-12-17(16)23/h16-17,23H,4-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: DEHUOKDLZCJDCW-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-4-{4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.324269
• LogD (pH = 7.4): -0.7280642
• Log P: -0.42722517
• 摩尔折射率: 107.8495 cm^3
• 极化性: 37.1363 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.744325
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5