[(2S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 416488
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c[nH]nc1C1CCCCC1)N(C)C
• InChI: InChI=1S/C17H30N4O/c1-20(2)15-8-16(12-22)21(11-15)10-14-9-18-19-17(14)13-6-4-3-5-7-13/h9,13,15-16,22H,3-8,10-12H2,1-2H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: SHHXYSKCTPKBFV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.615305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.569666
• LogD (pH = 7.4): -0.024631085
• Log P: 1.8002104
• 摩尔折射率: 90.63 cm^3
• 极化性: 35.048477 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.23
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5