N-(4-chloro-3-methoxyphenyl)-2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 358740
• 分子式: C18H27ClN4O3
• 平均质量: 382.88498
• 单一同位素质量: 382.17716842
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)CC(=O)Nc1cc(c(cc1)Cl)OC)O
• Canonical SMILES: COc1cc(ccc1Cl)NC(=O)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C18H27ClN4O3/c1-21-5-7-23(8-6-21)15-10-22(11-16(15)24)12-18(25)20-13-3-4-14(19)17(9-13)26-2/h3-4,9,15-16,24H,5-8,10-12H2,1-2H3,(H,20,25)/t15-,16-/m0/s1
• InChIKey: SLHRBCMPLJCYFM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methoxyphenyl)-2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(4-chloro-3-methoxyphenyl)-2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetamide
• 别名: N-(4-chloro-3-methoxyphenyl)-2-[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.120895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.604475
• LogD (pH = 7.4): -0.0765801
• Log P: 0.67249936
• 摩尔折射率: 103.3509 cm^3
• 极化性: 39.951466 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.48
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5