[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 408983
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)(CC1)Cn1nccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H33N5O2/c1-22-7-3-8-23(11-10-22)12-17-13-24(14-18(17)15-26)19(27)20(4-5-20)16-25-9-2-6-21-25/h2,6,9,17-18,26H,3-5,7-8,10-16H2,1H3/t17-,18-/m1/s1
• InChIKey: ZJQCJCFFOOIDQS-QZTJIDSGSA-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-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.285842
• LogD (pH = 7.4): -2.7454226
• Log P: -0.6468887
• 摩尔折射率: 117.4206 cm^3
• 极化性: 41.143578 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.46
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6