[(3R,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 376487
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C18H31N5O2/c1-3-23-13-15(9-19-23)18(25)22-11-16(17(12-22)14-24)10-21-6-4-5-20(2)7-8-21/h9,13,16-17,24H,3-8,10-12,14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ICSZCZGMUXWIHX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-ethylpyrazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.601505
• LogD (pH = 7.4): -3.040716
• Log P: -0.98276854
• 摩尔折射率: 111.3681 cm^3
• 极化性: 37.902554 Å^3
• 极化表面积: 64.84 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: -1.58
• LOG S: -1.71
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5