N-{4-[(3'aR,6'aS)-3'-(2-methylpropyl)-4',6',12-trioxo-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl}acetamide

• ChemBase编号: 219869
• 分子式: C32H29N5O4
• 平均质量: 547.60376
• 单一同位素质量: 547.22195443
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(NC(=O)C)cc4)C(N3)CC(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(CC1NC2([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc(cc1)NC(=O)C)c1nc3ccccc3c(=O)n1c1c2cccc1)C
• InChI: InChI=1S/C32H29N5O4/c1-17(2)16-24-26-27(30(41)36(29(26)40)20-14-12-19(13-15-20)33-18(3)38)32(35-24)22-9-5-7-11-25(22)37-28(39)21-8-4-6-10-23(21)34-31(32)37/h4-15,17,24,26-27,35H,16H2,1-3H3,(H,33,38)/t24?,26-,27+,32?/m0/s1
• InChIKey: HOQIEASJIWGZLJ-WYOGGBHTSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3'aR,6'aS)-3'-(2-methylpropyl)-4',6',12-trioxo-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[(3'aR,6'aS)-3'-(2-methylpropyl)-4',6',12-trioxo-2',3',3'a,6'a-tetrahydrospiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl}acetamide

登记号

• PubChem SID: 164275779
• PubChem CID: 17571745

理论计算性质

• Acid pKa: 12.09958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8861679
• LogD (pH = 7.4): 3.3569868
• Log P: 3.5608099
• 摩尔折射率: 154.55 cm^3
• 极化性: 58.244495 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: cluster with 10% couropitine
• 分类: Derivatives & analogs of Natural Compounds