(3R,4R)-3-cyclopropyl-4-methyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 736578
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: [C@@]1(CN(C[C@H]1C)C1CCN(CC1)c1ccccc1)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-15-13-21(14-19(15,22)16-7-8-16)18-9-11-20(12-10-18)17-5-3-2-4-6-17/h2-6,15-16,18,22H,7-14H2,1H3/t15-,19+/m1/s1
• InChIKey: QFMFPWWIFBXEFH-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(1-phenyl-4-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.956274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93995714
• LogD (pH = 7.4): -0.30156022
• Log P: 2.5498652
• 摩尔折射率: 91.0446 cm^3
• 极化性: 35.383633 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3