4-{pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-4-ylmethyl}piperazine-2-carboxylic acid

• ChemBase编号: 535355
• 分子式: C26H24N2O2
• 平均质量: 396.48096
• 单一同位素质量: 396.18377802
• SMILES: C12c3c(C(c4c2cccc4)c2c1cccc2)cc(CN1CC(C(=O)O)NCC1)cc3
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1ccc2c(c1)C1c3c(C2c2c1cccc2)cccc3
• InChI: InChI=1S/C26H24N2O2/c29-26(30)23-15-28(12-11-27-23)14-16-9-10-21-22(13-16)25-19-7-3-1-5-17(19)24(21)18-6-2-4-8-20(18)25/h1-10,13,23-25,27H,11-12,14-15H2,(H,29,30)
• InChIKey: RSOQGVNJSRSQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{pentacyclo[6.6.6.0^2,^7.0^9,^1^4.0^1^5,^2^0]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-4-ylmethyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{pentacyclo[6.6.6.0^2,^7.0^9,^1^4.0^1^5,^2^0]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-4-ylmethyl}piperazine-2-carboxylic acid
• 别名: 4-(pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-ylmethyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9354358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6400821
• LogD (pH = 7.4): 1.6401104
• Log P: 1.6432163
• 摩尔折射率: 117.8316 cm^3
• 极化性: 45.47114 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -8.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3