(10S,11R,22R)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[9.8.3.2^{10,13}.0^{1,12}.0^{6,22}.0^{14,19}]tetracosa-6,14,16,18-tetraene-20,23-dione

• ChemBase编号: 112134
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: COc1c(OC)cc2c(c1)N1C3[C@@H]4[C@H](CC1=O)OCC=C1CN(C)CCC23C(=O)C[C@H]41
• Canonical SMILES: COc1cc2c(cc1OC)N1C3C42CCN(C)CC2=CCO[C@H]([C@@H]3[C@H]2CC4=O)CC1=O
• InChI: InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23?,24?/m0/s1
• InChIKey: POLBLONFVZXVPI-DVSWMMHSSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11R,22R)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[9.8.3.2^{10,13}.0^{1,12}.0^{6,22}.0^{14,19}]tetracosa-6,14,16,18-tetraene-20,23-dione
• IUPAC传统名: (10S,11R,22R)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[9.8.3.2^{10,13}.0^{1,12}.0^{6,22}.0^{14,19}]tetracosa-6,14,16,18-tetraene-20,23-dione
• 别名: NOVACINE

登记号

• PubChem SID: 162106616
• PubChem CID: 10365034

理论计算性质

• Acid pKa: 17.22108
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0513616
• LogD (pH = 7.4): -0.27902523
• Log P: 0.6561294
• 摩尔折射率: 114.8731 cm^3
• 极化性: 44.45434 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05222690

MP Biomedicals Rare Chemical collection