(3R,4R)-3-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 841629
• 分子式: C14H18Cl2N2O
• 平均质量: 301.21152
• 单一同位素质量: 300.07961857
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(Cl)cncc2Cl)C1)C)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H18Cl2N2O/c1-9-6-18(8-14(9,19)10-2-3-10)7-11-12(15)4-17-5-13(11)16/h4-5,9-10,19H,2-3,6-8H2,1H3/t9-,14+/m1/s1
• InChIKey: BDTYEQBYAHBFMH-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40476882
• LogD (pH = 7.4): 2.0206459
• Log P: 2.346829
• 摩尔折射率: 77.1603 cm^3
• 极化性: 30.49566 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.44
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3