(3R,4S)-4-[4-(3,5-dichloro-4-methylbenzoyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 766840
• 分子式: C17H22Cl2N2O3
• 平均质量: 373.27418
• 单一同位素质量: 372.10074793
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C17H22Cl2N2O3/c1-11-13(18)7-12(8-14(11)19)17(23)21-4-2-3-20(5-6-21)15-9-24-10-16(15)22/h7-8,15-16,22H,2-6,9-10H2,1H3/t15-,16-/m0/s1
• InChIKey: NGJRCOYXODOTKN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(3,5-dichloro-4-methylbenzoyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(3,5-dichloro-4-methylbenzoyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(3,5-dichloro-4-methylbenzoyl)-1,4-diazepan-1-yl]tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45078695
• LogD (pH = 7.4): 1.9146488
• Log P: 2.11076
• 摩尔折射率: 95.2033 cm^3
• 极化性: 36.70363 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2