(1S,5R)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 713599
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C19H29ClN2O3/c1-23-7-6-22-11-14-4-5-17(22)13-21(10-14)12-15-8-16(20)9-18(24-2)19(15)25-3/h8-9,14,17H,4-7,10-13H2,1-3H3/t14-,17+/m0/s1
• InChIKey: REWIROIQSINHMG-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(5-chloro-2,3-dimethoxybenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69339776
• LogD (pH = 7.4): 0.880969
• Log P: 2.573575
• 摩尔折射率: 101.2469 cm^3
• 极化性: 39.77364 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.01
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7