[(3R,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 397380
• 分子式: C18H30ClN5O2
• 平均质量: 383.9161
• 单一同位素质量: 383.20880291
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C18H30ClN5O2/c1-13-16(19)17(20-22(13)3)18(26)24-10-14(15(11-24)12-25)9-23-6-4-5-21(2)7-8-23/h14-15,25H,4-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: AYPGJVCQDMBQIM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-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): -3.7537766
• LogD (pH = 7.4): -2.18012
• Log P: -0.15012018
• 摩尔折射率: 116.202 cm^3
• 极化性: 39.770313 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.62
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4