(1S,5R)-3-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 413313
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3c(cc4c(c3)OCCO4)Cl)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-20-13-3-2-11(18(20)23)9-21(10-13)17(22)7-12-6-15-16(8-14(12)19)25-5-4-24-15/h6,8,11,13H,2-5,7,9-10H2,1H3/t11-,13+/m0/s1
• InChIKey: OWQNJDDGGYODMA-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1262504
• LogD (pH = 7.4): 1.1262506
• Log P: 1.1262506
• 摩尔折射率: 92.2881 cm^3
• 极化性: 35.96147 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.74
• LOG S: -3.35
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2