(1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 486904
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C19H26ClN3O/c1-21-11-14-4-6-16(21)13-23(12-14)19(24)15-5-7-18(17(20)10-15)22-8-2-3-9-22/h5,7,10,14,16H,2-4,6,8-9,11-13H2,1H3/t14-,16-/m1/s1
• InChIKey: CHTGGBUKSRNWLL-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04935941
• LogD (pH = 7.4): 1.8181194
• Log P: 2.80633
• 摩尔折射率: 99.5757 cm^3
• 极化性: 37.60926 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2