(3S,4R)-1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 726862
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: [C@@H]1([C@@H](CN(C1)CC(N1CCCCC1)(C)C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-19(2,22-9-4-3-5-10-22)14-21-12-16(17(13-21)18(23)24)15-7-6-8-20-11-15/h6-8,11,16-17H,3-5,9-10,12-14H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: LMNLRYSMIYJRJA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-methyl-2-(1-piperidinyl)propyl]-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1546798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8471013
• LogD (pH = 7.4): -0.9489133
• Log P: -0.92092824
• 摩尔折射率: 95.2428 cm^3
• 极化性: 37.314312 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5