(1R,5R)-3-(4-chloro-3-methylbenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 642458
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H25ClN2O2/c1-13-9-15(4-6-17(13)19)18(22)21-11-14-3-5-16(12-21)20(10-14)7-8-23-2/h4,6,9,14,16H,3,5,7-8,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: VXUPTBYRLBLZHS-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-chloro-3-methylbenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-chloro-3-methylbenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(4-chloro-3-methylbenzoyl)-6-(2-methoxyethyl)-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): 0.0791304
• LogD (pH = 7.4): 1.8526192
• Log P: 2.7589345
• 摩尔折射率: 93.6908 cm^3
• 极化性: 35.97582 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4