3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]benzamide

• ChemBase编号: 560453
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C[C@H](NC(=O)c2cc(CCC(O)(C)C)ccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C)C(C)C
• InChI: InChI=1S/C20H32N2O3/c1-14(2)22-12-17(18(13-22)25-5)21-19(23)16-8-6-7-15(11-16)9-10-20(3,4)24/h6-8,11,14,17-18,24H,9-10,12-13H2,1-5H3,(H,21,23)/t17-,18-/m0/s1
• InChIKey: QZJWXOOVGPQWRY-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.912002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16104862
• LogD (pH = 7.4): 1.6112105
• Log P: 2.403655
• 摩尔折射率: 100.8634 cm^3
• 极化性: 39.13036 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7