N-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-2-methylpropanamide

• ChemBase编号: 481677
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2ccc(CNC(=O)C(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)CNC(=O)C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)21(27)23-11-17-5-7-18(8-6-17)22(28)25-13-19(20(14-25)15-26)12-24-9-3-4-10-24/h5-8,16,19-20,26H,3-4,9-15H2,1-2H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: DATJTPKLODTMLN-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-2-methylpropanamide
• IUPAC传统名: N-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-2-methylpropanamide
• 别名: N-(4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzyl)-2-methylpropanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.9
• 极化表面积: 72.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.050132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.443966
• LogD (pH = 7.4): -1.0985143
• Log P: 0.91941875
• 摩尔折射率: 111.4602 cm^3
• 极化性: 42.67787 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7