2-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 593876
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: [C@H]1([C@H](CN(C1)CC(=O)NCc1ncccc1)N(C)C)C(C)C
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)C(C)C)N(C)C)NCc1ccccn1
• InChI: InChI=1S/C17H28N4O/c1-13(2)15-10-21(11-16(15)20(3)4)12-17(22)19-9-14-7-5-6-8-18-14/h5-8,13,15-16H,9-12H2,1-4H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: GPQYHBJHAYPQSW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.068791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.596315
• LogD (pH = 7.4): -1.1942747
• Log P: 0.8509165
• 摩尔折射率: 88.8768 cm^3
• 极化性: 35.061398 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -0.92
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6