2-methylpropyl N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamate

• ChemBase编号: 562185
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)[C@H]1NC[C@@H](C1)NC(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C19H29N5O3/c1-14(2)13-27-19(26)22-15-11-17(21-12-15)18(25)24-9-7-23(8-10-24)16-3-5-20-6-4-16/h3-6,14-15,17,21H,7-13H2,1-2H3,(H,22,26)/t15-,17+/m1/s1
• InChIKey: NNWHVOSPADJRFA-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamate
• IUPAC传统名: 2-methylpropyl N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamate
• 别名: isobutyl {(3R,5S)-5-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pyrrolidin-3-yl}carbamate

理论计算性质

JChem

• Acid pKa: 14.483764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.528858
• LogD (pH = 7.4): -1.9083902
• Log P: 0.49169698
• 摩尔折射率: 101.8586 cm^3
• 极化性: 39.55436 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.57
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6