[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 471618
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H37N5O/c1-4-6-25-17(2)18(11-21-25)12-24-14-19(20(15-24)16-26)13-23-8-5-7-22(3)9-10-23/h11,19-20,26H,4-10,12-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: JURMYGOEFUMMNQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8080826
• LogD (pH = 7.4): -2.8653357
• Log P: 0.38271952
• 摩尔折射率: 120.7127 cm^3
• 极化性: 42.023922 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.11
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7