6-{[(2S)-1-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)pyrrolidin-2-yl]formamido}hexanoic acid

• ChemBase编号: 214761
• 分子式: C30H36N2O7
• 平均质量: 536.61604
• 单一同位素质量: 536.2522515
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N1[C@H](C(=O)NCCCCCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCCCCNC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C30H36N2O7/c1-18-19(30(37)39-25-17-26-22(16-21(18)25)20-8-4-5-10-24(20)38-26)12-13-27(33)32-15-7-9-23(32)29(36)31-14-6-2-3-11-28(34)35/h16-17,23H,2-15H2,1H3,(H,31,36)(H,34,35)/t23-/m0/s1
• InChIKey: XARBQMJCQWUAMF-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S)-1-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)pyrrolidin-2-yl]formamido}hexanoic acid
• IUPAC传统名: 6-{[(2S)-1-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)pyrrolidin-2-yl]formamido}hexanoic acid

登记号

• PubChem SID: 164270671
• PubChem CID: 16405439

理论计算性质

• Acid pKa: 4.3115954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.254642
• LogD (pH = 7.4): 0.51382077
• Log P: 3.468346
• 摩尔折射率: 143.8563 cm^3
• 极化性: 56.406307 Å^3
• 极化表面积: 126.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds