1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 522157
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C17H27N3O2/c1-5-15-16(7-6-12(4)19-15)22-10-17(21)20-8-13(11(2)3)14(18)9-20/h6-7,11,13-14H,5,8-10,18H2,1-4H3/t13-,14+/m1/s1
• InChIKey: MNYCJADUSRSENC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: (3R*,4S*)-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-4-isopropyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 16.566057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5523338
• LogD (pH = 7.4): -0.95100236
• Log P: 1.0417005
• 摩尔折射率: 85.9568 cm^3
• 极化性: 34.0579 Å^3
• 极化表面积: 68.45 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: 2.06
• LOG S: -3.19
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5