(1S,4S)-2-(2-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 688203
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2c(OCCO2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H19ClN2O3/c21-15-3-1-2-4-16(15)23-14-10-17(20(23)24)22(12-14)11-13-5-6-18-19(9-13)26-8-7-25-18/h1-6,9,14,17H,7-8,10-12H2/t14-,17-/m0/s1
• InChIKey: QMELGIPGCRGMBR-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.36129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5707927
• LogD (pH = 7.4): 2.7930868
• Log P: 2.7968042
• 摩尔折射率: 98.1836 cm^3
• 极化性: 38.433582 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -2.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3