3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide

• ChemBase编号: 394019
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-20(2,24)9-8-15-6-5-7-16(12-15)19(23)21-17-13-25-14-18(17)22-10-3-4-11-22/h5-7,12,17-18,24H,3-4,8-11,13-14H2,1-2H3,(H,21,23)/t17-,18-/m0/s1
• InChIKey: LSYXSIMHXJVZCT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.91169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31904238
• LogD (pH = 7.4): 1.4282317
• Log P: 2.0360696
• 摩尔折射率: 99.237 cm^3
• 极化性: 38.402916 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6