(3R,5S)-N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 666837
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCn2c(C3CC3)ccn2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H31N5O2/c26-19(22-7-3-11-25-18(6-8-23-25)15-4-5-15)16-12-17(14-21-13-16)20(27)24-9-1-2-10-24/h6,8,15-17,21H,1-5,7,9-14H2,(H,22,26)/t16-,17+/m1/s1
• InChIKey: VEAYNAVWQXDBOO-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6701355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2447271
• LogD (pH = 7.4): -1.7683424
• Log P: -0.20939665
• 摩尔折射率: 115.0836 cm^3
• 极化性: 40.13529 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.36
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7