(2R,3S,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 523349
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C23H32N2O3/c1-27-15-23(10-5-11-23)22(26)25-14-18(17-6-3-4-7-19(17)28-2)21-20(25)16-8-12-24(21)13-9-16/h3-4,6-7,16,18,20-21H,5,8-15H2,1-2H3/t18-,20-,21-/m1/s1
• InChIKey: VRYRTSLIEBDQEH-HMXCVIKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06311175
• LogD (pH = 7.4): 1.6922315
• Log P: 2.3391054
• 摩尔折射率: 108.7979 cm^3
• 极化性: 42.820805 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5