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

• ChemBase编号: 732485
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C20H35N5O2/c1-4-6-25-14-19(16(2)21-25)20(27)24-12-17(18(13-24)15-26)11-23-8-5-7-22(3)9-10-23/h14,17-18,26H,4-13,15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: CISYMHWLJMZOPB-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-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}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): -3.9467661
• LogD (pH = 7.4): -2.3849933
• Log P: -0.328876
• 摩尔折射率: 120.4836 cm^3
• 极化性: 41.500538 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: -0.59
• LOG S: -2.76
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6