(2S)-9-(2-chlorophenyl)-4-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 204101
• 分子式: C29H30ClN3O2
• 平均质量: 488.0204
• 单一同位素质量: 487.2026549
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC1=CCCCC1)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCC1=CCCCC1
• InChI: InChI=1S/C29H30ClN3O2/c1-29-27-26(21-12-6-8-14-24(21)31-27)22(20-11-5-7-13-23(20)30)17-33(29)25(34)18-32(28(29)35)16-15-19-9-3-2-4-10-19/h5-9,11-14,22,31H,2-4,10,15-18H2,1H3/t22?,29-/m0/s1
• InChIKey: PGFNLQCJDZIOOV-JKDDQTOVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-chlorophenyl)-4-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(2-chlorophenyl)-4-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164260011
• PubChem CID: 16401053

理论计算性质

• Acid pKa: 14.901651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.842773
• LogD (pH = 7.4): 4.842773
• Log P: 4.842773
• 摩尔折射率: 139.3896 cm^3
• 极化性: 54.598373 Å^3
• 极化表面积: 56.41 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds