(3S,4S)-3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 523915
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)Nc2cc3c(cc2C)OCCO3)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H28N4O4/c1-13-9-17-18(27-8-7-26-17)10-14(13)20-19(25)23-11-15(16(24)12-23)22-5-3-21(2)4-6-22/h9-10,15-16,24H,3-8,11-12H2,1-2H3,(H,20,25)/t15-,16-/m0/s1
• InChIKey: JTCLJPCEOHPPIJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.560636
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8872849
• LogD (pH = 7.4): -0.13850503
• Log P: 0.47498798
• 摩尔折射率: 103.1226 cm^3
• 极化性: 39.39578 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.8
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 2