(3S,4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol

• ChemBase编号: 592418
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@@H]([C@H](C1)O)N1CCCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCCC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H25ClN4O2/c1-21-15-5-2-4-13(19)18(15)14(20-21)10-22-11-16(17(24)12-22)23-6-3-8-25-9-7-23/h2,4-5,16-17,24H,3,6-12H2,1H3/t16-,17-/m0/s1
• InChIKey: UEPMSKLKZAAFJI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1,4-oxazepan-4-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5887388
• LogD (pH = 7.4): 0.18564361
• Log P: 1.164908
• 摩尔折射率: 109.7371 cm^3
• 极化性: 39.599083 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3