(3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol

• ChemBase编号: 856252
• 分子式: C15H21Cl2N3O2
• 平均质量: 346.25214
• 单一同位素质量: 345.10108229
• SMILES: c1(CN2C[C@@H]([C@H](C2)O)N2CCCOCC2)c(Cl)cncc1Cl
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H21Cl2N3O2/c16-12-6-18-7-13(17)11(12)8-19-9-14(15(21)10-19)20-2-1-4-22-5-3-20/h6-7,14-15,21H,1-5,8-10H2/t14-,15-/m0/s1
• InChIKey: DWOOMBRPGRBUEI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(1,4-oxazepan-4-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5694085
• LogD (pH = 7.4): 0.20563151
• Log P: 1.0230705
• 摩尔折射率: 87.6761 cm^3
• 极化性: 34.58359 Å^3
• 极化表面积: 48.83 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: 1.35
• LOG S: -1.87
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3