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

• ChemBase编号: 440326
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H30N2O2/c1-26-15-22(10-5-11-22)21(25)24-14-18(16-6-3-2-4-7-16)20-19(24)17-8-12-23(20)13-9-17/h2-4,6-7,17-20H,5,8-15H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: PDDXUPDHVJZRCO-VAMGGRTRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2136067
• LogD (pH = 7.4): 1.5585752
• Log P: 2.4967768
• 摩尔折射率: 102.3347 cm^3
• 极化性: 40.30584 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4