(3R,4R)-1-(4-methoxybenzoyl)-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}pyrrolidin-3-ol

• ChemBase编号: 408414
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCCc1ncccc1C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)NCCc1ncccc1C)O
• InChI: InChI=1S/C20H25N3O3/c1-14-4-3-10-21-17(14)9-11-22-18-12-23(13-19(18)24)20(25)15-5-7-16(26-2)8-6-15/h3-8,10,18-19,22,24H,9,11-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: OCJHJFYENIKQLW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-methoxybenzoyl)-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-methoxybenzoyl)-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}pyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(4-methoxybenzoyl)-4-{[2-(3-methyl-2-pyridinyl)ethyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.172457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5403168
• LogD (pH = 7.4): 0.13939933
• Log P: 1.3457775
• 摩尔折射率: 99.4552 cm^3
• 极化性: 38.529232 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.07
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6