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

• ChemBase编号: 830774
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O3/c1-25-12-11-22-13-16-3-6-18(22)15-23(14-16)20(24)21(9-10-21)17-4-7-19(26-2)8-5-17/h4-5,7-8,16,18H,3,6,9-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: KLDWJPQDOAGOEE-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58662164
• LogD (pH = 7.4): 1.1866654
• Log P: 2.0992372
• 摩尔折射率: 101.6327 cm^3
• 极化性: 39.864723 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6