N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 505466
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N[C@H]1[C@@H](CNC1)O)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-12-14(18(24)22-16-10-20-11-17(16)23)5-2-6-15(12)21-9-13-4-3-7-19-8-13/h2-8,16-17,20-21,23H,9-11H2,1H3,(H,22,24)/t16-,17-/m1/s1
• InChIKey: YMRXNRXXWDCGJS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.164275
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.835324
• LogD (pH = 7.4): -1.8083116
• Log P: 0.43406615
• 摩尔折射率: 94.1119 cm^3
• 极化性: 35.38334 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.29
• LOG S: -1.83
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5