N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propanamidobenzamide

• ChemBase编号: 642565
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(NC[C@@H]1[C@H](CNC1)CO)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNC(=O)c1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C16H23N3O3/c1-2-15(21)19-14-5-3-4-11(6-14)16(22)18-9-12-7-17-8-13(12)10-20/h3-6,12-13,17,20H,2,7-10H2,1H3,(H,18,22)(H,19,21)/t12-,13-/m1/s1
• InChIKey: XSXOGZQBRCULFH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propanamidobenzamide
• IUPAC传统名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propanamidobenzamide
• 别名: N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.77385
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.580914
• LogD (pH = 7.4): -3.3411374
• Log P: -0.34299368
• 摩尔折射率: 86.0991 cm^3
• 极化性: 32.36301 Å^3
• 极化表面积: 90.46 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: 4
• Log P: -0.58
• LOG S: -2.24
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6