1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 773300
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O2/c1-13(2)17(22)12-20(9-14(17)3)16(21)11-19(4)10-15-6-5-7-18-8-15/h5-8,13-14,22H,9-12H2,1-4H3/t14-,17-/m1/s1
• InChIKey: QTPMYKFCDUWYJW-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.95186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5365775
• LogD (pH = 7.4): 0.63586515
• Log P: 0.7208583
• 摩尔折射率: 87.0531 cm^3
• 极化性: 34.14926 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5