(3R)-3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 552157
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)[C@@H]2NCc3c(C2)cccc3)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H24N2O2/c1-14-6-5-7-15(2)20(14)25-18-12-23(13-18)21(24)19-10-16-8-3-4-9-17(16)11-22-19/h3-9,18-19,22H,10-13H2,1-2H3/t19-/m1/s1
• InChIKey: JQVJLJGHRLBXDY-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: (3R)-3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• 别名: (3R)-3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1164265
• LogD (pH = 7.4): 2.8413825
• Log P: 3.4609668
• 摩尔折射率: 98.3969 cm^3
• 极化性: 38.29994 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.94
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3