(1R,5R)-6-(2-methoxyethyl)-3-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 400315
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(c(sc1)C)c1ccccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C22H28N2O2S/c1-16-21(18-6-4-3-5-7-18)20(15-27-16)22(25)24-13-17-8-9-19(14-24)23(12-17)10-11-26-2/h3-7,15,17,19H,8-14H2,1-2H3/t17-,19-/m1/s1
• InChIKey: FGZWJLLNLVLREE-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-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): 1.0223558
• LogD (pH = 7.4): 2.7953837
• Log P: 3.7149966
• 摩尔折射率: 111.1431 cm^3
• 极化性: 43.711693 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5