[(2S,4R)-4-(dimethylamino)-1-[1-(2-methylbenzoyl)piperidine-4-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 408114
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)C2CCN(C(=O)c3c(C)cccc3)CC2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)C1CCN(CC1)C(=O)c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-15-6-4-5-7-19(15)21(27)23-10-8-16(9-11-23)20(26)24-13-17(22(2)3)12-18(24)14-25/h4-7,16-18,25H,8-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: QTBMHQFSQWGBFX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[1-(2-methylbenzoyl)piperidine-4-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[1-(2-methylbenzoyl)piperidine-4-carbonyl]pyrrolidin-2-yl]methanol
• 别名: ((2S,4R)-4-(dimethylamino)-1-{[1-(2-methylbenzoyl)piperidin-4-yl]carbonyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.091584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.040431
• LogD (pH = 7.4): -0.28913474
• Log P: 0.8346912
• 摩尔折射率: 106.5167 cm^3
• 极化性: 40.767582 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.41
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4