N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 716117
• 分子式: C28H43N3O
• 平均质量: 437.66052
• 单一同位素质量: 437.34061301
• SMILES: C1(C2(C1)CCCC2)C(=O)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)C1CC21CCCC2)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H43N3O/c1-29(2)14-7-15-31(27(32)26-20-28(26)12-5-6-13-28)21-22-10-16-30(17-11-22)25-18-23-8-3-4-9-24(23)19-25/h3-4,8-9,22,25-26H,5-7,10-21H2,1-2H3
• InChIKey: UGPSTEQOXFEYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]spiro[2.4]heptane-1-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8267663
• LogD (pH = 7.4): -0.12923262
• Log P: 3.8881388
• 摩尔折射率: 133.583 cm^3
• 极化性: 52.062656 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: 4.35
• LOG S: -4.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7