3-(4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 462418
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(C#CCO)cc1)N(C)C)C(C)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H28N2O/c1-15(2)18-13-21(14-19(18)20(3)4)12-17-9-7-16(8-10-17)6-5-11-22/h7-10,15,18-19,22H,11-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: WODSGRIEHDZBDN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.118028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1729326
• LogD (pH = 7.4): 0.1974936
• Log P: 2.7988944
• 摩尔折射率: 91.2002 cm^3
• 极化性: 36.135086 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6