N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 227779
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(c2n[nH]c3c2cccc3)C(=O)CC(C1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1n[nH]c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N5O2/c28-20-12-16(14-27(20)21-17-7-1-2-8-18(17)24-25-21)22(29)23-13-15-6-5-11-26-10-4-3-9-19(15)26/h1-2,7-8,15-16,19H,3-6,9-14H2,(H,23,29)(H,24,25)/t15-,16?,19+/m0/s1
• InChIKey: QYGGLFYEGRUAAA-SCVGIUIWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide

登记号

• PubChem SID: 164283689
• PubChem CID: 71754899

理论计算性质

• Acid pKa: 13.328173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9192015
• LogD (pH = 7.4): -0.59961575
• Log P: 1.4540268
• 摩尔折射率: 112.0481 cm^3
• 极化性: 44.011673 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds