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

• ChemBase编号: 821751
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)n(ncc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H29N5O2/c1-19-6-3-7-21(9-8-19)10-14-11-22(12-15(14)13-23)17(24)16-4-5-18-20(16)2/h4-5,14-15,23H,3,6-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: KISUROZXHGELAN-HUUCEWRRSA-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-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}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): -5.0553303
• LogD (pH = 7.4): -3.5116205
• Log P: -1.4195753
• 摩尔折射率: 106.497 cm^3
• 极化性: 36.06683 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: -2.73
• LOG S: -0.62
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4