(1R)-7-phenyl-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one

• ChemBase编号: 184804
• 分子式: C25H26N2O
• 平均质量: 370.48674
• 单一同位素质量: 370.20451346
• SMILES: N12[C@]3(N=C4C1=CC(=O)C=C4)C(C(C1=C2CCCC1)c1ccccc1)CCCC3
• Canonical SMILES: O=C1C=CC2=N[C@]34N(C2=C1)C1=C(CCCC1)C(C4CCCC3)c1ccccc1
• InChI: InChI=1S/C25H26N2O/c28-18-13-14-21-23(16-18)27-22-12-5-4-10-19(22)24(17-8-2-1-3-9-17)20-11-6-7-15-25(20,27)26-21/h1-3,8-9,13-14,16,20,24H,4-7,10-12,15H2/t20?,24?,25-/m0/s1
• InChIKey: LNXRKALIIDIDBW-VZTJNBFISA-N

名称和登记号

名称

• IUPAC标准名: (1R)-7-phenyl-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-one
• IUPAC传统名: (1R)-7-phenyl-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-one

登记号

• PubChem SID: 164240714
• PubChem CID: 16396088

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.571309
• LogD (pH = 7.4): 5.270446
• Log P: 5.293229
• 摩尔折射率: 115.5642 cm^3
• 极化性: 42.907185 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds