(3R,4R)-3-cyclopropyl-4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 771905
• 分子式: C14H20N2O
• 平均质量: 232.3214
• 单一同位素质量: 232.15756327
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)Cc1ccncc1)C)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C14H20N2O/c1-11-8-16(9-12-4-6-15-7-5-12)10-14(11,17)13-2-3-13/h4-7,11,13,17H,2-3,8-10H2,1H3/t11-,14+/m1/s1
• InChIKey: JOEZHCCMAWELCX-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(4-pyridinylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1576605
• LogD (pH = 7.4): -0.6736349
• Log P: 1.1387396
• 摩尔折射率: 67.5507 cm^3
• 极化性: 26.69013 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: 0.7
• LOG S: 0.63
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3