(3R,5S)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 774180
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCN2c3c(CC2)cccc3)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H32N4O2/c27-21(18-14-19(16-23-15-18)22(28)26-10-3-4-11-26)24-9-5-12-25-13-8-17-6-1-2-7-20(17)25/h1-2,6-7,18-19,23H,3-5,8-16H2,(H,24,27)/t18-,19+/m1/s1
• InChIKey: XOBVYEPVEFCYBW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(2,3-dihydroindol-1-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.956354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2053921
• LogD (pH = 7.4): -0.67237324
• Log P: 0.887345
• 摩尔折射率: 111.5753 cm^3
• 极化性: 42.612713 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6