(1R,6S)-3-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 598748
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C22H33N3O3/c1-23-11-9-19(10-12-23)28-20-7-4-16(14-21(20)27-3)22(26)25-13-8-17-5-6-18(15-25)24(17)2/h4,7,14,17-19H,5-6,8-13,15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: MUKRKTQZHWSRLH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4466066
• LogD (pH = 7.4): -0.9845281
• Log P: 1.4151127
• 摩尔折射率: 111.1042 cm^3
• 极化性: 43.0032 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.18
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4