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

• ChemBase编号: 822191
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1ncccc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C21H28N4O2/c1-24(2)20-14-25(13-19(20)16-7-9-18(27-3)10-8-16)15-21(26)23-12-17-6-4-5-11-22-17/h4-11,19-20H,12-15H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: TWWNOGBMYNBOAY-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0730278
• LogD (pH = 7.4): -0.4021676
• Log P: 1.0954615
• 摩尔折射率: 106.2854 cm^3
• 极化性: 41.56764 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.46
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7