1-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 201067
• 分子式: C32H33NO6
• 平均质量: 527.60752
• 单一同位素质量: 527.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C32H33NO6/c1-19-22(12-13-27(34)33-16-14-32(15-17-33,31(36)37)21-8-4-3-5-9-21)30(35)39-28-20(2)29-25(18-24(19)28)23-10-6-7-11-26(23)38-29/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H,36,37)
• InChIKey: RFVAVQPIGUYTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2,7-dimethyl-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)-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{2,7-dimethyl-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)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164256977
• PubChem CID: 1758939

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.110778
• LogD (pH = 7.4): 2.3732474
• Log P: 5.3394313
• 摩尔折射率: 147.0446 cm^3
• 极化性: 57.31688 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 5
• 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