(1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 836748
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: N1(C(=O)C2=Cc3c(OC2)ccc(c3)Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H19ClN2O3/c1-20-15-4-2-11(17(20)22)8-21(9-15)18(23)13-6-12-7-14(19)3-5-16(12)24-10-13/h3,5-7,11,15H,2,4,8-10H2,1H3/t11-,15+/m0/s1
• InChIKey: ZZESEJPVMAJEQN-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-chloro-2H-chromen-3-yl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.613894
• LogD (pH = 7.4): 1.6138953
• Log P: 1.6138953
• 摩尔折射率: 91.3587 cm^3
• 极化性: 35.064705 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1