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

• ChemBase编号: 678855
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H26N2O2/c1-20-11-14-3-6-16(13-20)21(12-14)18(22)19(9-10-19)15-4-7-17(23-2)8-5-15/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CIEKURJKLWEHAK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-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): -0.60803556
• LogD (pH = 7.4): 1.1609695
• Log P: 2.1462128
• 摩尔折射率: 90.5892 cm^3
• 极化性: 35.489506 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.47
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3