(1R,2R,4R)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 544752
• 分子式: C28H41N3O
• 平均质量: 435.64464
• 单一同位素质量: 435.32496295
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H41N3O/c1-29(2)12-5-13-31(28(32)27-17-22-8-9-25(27)16-22)20-21-10-14-30(15-11-21)26-18-23-6-3-4-7-24(23)19-26/h3-4,6-9,21-22,25-27H,5,10-20H2,1-2H3/t22-,25+,27-/m1/s1
• InChIKey: DZNGOPHDDGQPFX-BUALBWRZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2017162
• LogD (pH = 7.4): -0.5041823
• Log P: 3.513189
• 摩尔折射率: 134.7731 cm^3
• 极化性: 51.82601 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7