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

• ChemBase编号: 599215
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H](NC(=O)c2ccc(cc2)CCC(O)(C)C)[C@H](C1)O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)CCC(O)(C)C)C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-13(2)21-11-16(17(22)12-21)20-18(23)15-7-5-14(6-8-15)9-10-19(3,4)24/h5-8,13,16-17,22,24H,9-12H2,1-4H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: NHKHVSRCZOXRIQ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.11497
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7431258
• LogD (pH = 7.4): 1.0247881
• Log P: 1.7605287
• 摩尔折射率: 96.1122 cm^3
• 极化性: 37.21684 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.09
• LOG S: -2.57
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6