3-cyclopropyl-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 823204
• 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)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCC1CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC1CC1
• InChI: InChI=1S/C22H30N2O2/c1-26-18-7-5-16(6-8-18)19-14-24(20(25)9-4-15-2-3-15)21-17-10-12-23(13-11-17)22(19)21/h5-8,15,17,19,21-22H,2-4,9-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: XPRAUVHZDBLOER-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-(3-cyclopropylpropanoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.098157026
• LogD (pH = 7.4): 1.6741794
• Log P: 2.6093373
• 摩尔折射率: 102.3461 cm^3
• 极化性: 40.288666 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: 3.59
• LOG S: -4.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5