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

• ChemBase编号: 488665
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H25N3O2/c1-13-11-20(12-17(13,2)22)15-10-14(6-7-18-15)16(21)19-8-4-3-5-9-19/h6-7,10,13,22H,3-5,8-9,11-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: HEEPVWTVDLFLOO-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5719906
• LogD (pH = 7.4): 1.6237292
• Log P: 1.6244334
• 摩尔折射率: 87.5705 cm^3
• 极化性: 32.82769 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.01
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2