(2R,3R,6R)-3-(4-methoxyphenyl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 399849
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H37N3O/c1-3-12-25-13-10-20(11-14-25)27-17-22(18-4-6-21(28-2)7-5-18)24-23(27)19-8-15-26(24)16-9-19/h4-7,19-20,22-24H,3,8-17H2,1-2H3/t22-,23+,24+/m0/s1
• InChIKey: LZPHLYWZIFSSAB-RBZQAINGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1691072
• LogD (pH = 7.4): -1.0390314
• Log P: 2.875613
• 摩尔折射率: 116.2233 cm^3
• 极化性: 45.76816 Å^3
• 极化表面积: 18.95 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: 3.71
• LOG S: -4.16
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5