(3R,4R)-3-cyclopropyl-4-methyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 402146
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N3O2/c1-14-12-22(13-19(14,24)16-5-6-16)17-11-15(7-8-20-17)18(23)21-9-3-2-4-10-21/h7-8,11,14,16,24H,2-6,9-10,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: ZEBOHBLOFIDHGI-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(1-piperidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.936834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.995784
• LogD (pH = 7.4): 2.0474987
• Log P: 2.0482028
• 摩尔折射率: 94.7639 cm^3
• 极化性: 35.78087 Å^3
• 极化表面积: 56.67 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: 0.71
• LOG S: -2.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3