2-(3-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 777726
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(OCC(=O)N)ccc1)N(C)C)C1CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-20(2)17-11-21(10-16(17)14-6-7-14)9-13-4-3-5-15(8-13)23-12-18(19)22/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H2,19,22)/t16-,17+/m1/s1
• InChIKey: FBQPFBPWRUIAAB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7291837
• LogD (pH = 7.4): -1.3556479
• Log P: 1.1420438
• 摩尔折射率: 91.3202 cm^3
• 极化性: 35.903008 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.25
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7