N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 327857
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C22H30N4O3/c27-20(24-19-4-5-19)6-3-16-7-10-25(11-8-16)22(29)18-12-21(28)26(15-18)14-17-2-1-9-23-13-17/h1-2,9,13,16,18-19H,3-8,10-12,14-15H2,(H,24,27)
• InChIKey: SZAVKKSGEQCCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-(1-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.596435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.313767
• LogD (pH = 7.4): -0.24250193
• Log P: -0.24149227
• 摩尔折射率: 108.7999 cm^3
• 极化性: 42.195286 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 0.33
• LOG S: -2.45
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7