1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 403721
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C17H27N3O2/c1-3-19(2)10-15-11-20(12-16(15)13-21)17(22)5-4-14-6-8-18-9-7-14/h6-9,15-16,21H,3-5,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GUNCJSVHRDCNFI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[3-(4-pyridinyl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

Provided by Chembridge

• LOG S: -1.4
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: -0.05

JChem

• 摩尔折射率: 88.0447 cm^3
• 极化性: 34.151073 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6069481
• LogD (pH = 7.4): -2.1909165
• Log P: -0.11064631