[(3R,4R)-4-(azepan-1-ylmethyl)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 612068
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(cn(n1)C)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C17H27ClN4O2/c1-20-11-15(18)16(19-20)17(24)22-9-13(14(10-22)12-23)8-21-6-4-2-3-5-7-21/h11,13-14,23H,2-10,12H2,1H3/t13-,14-/m1/s1
• InChIKey: DHNRLLYJJZWYBS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(4-chloro-1-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.15
• 极化表面积: 61.6 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3798761
• LogD (pH = 7.4): -1.2148286
• Log P: 1.0381739
• 摩尔折射率: 106.8798 cm^3
• 极化性: 36.485474 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4