methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 544023
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC1CC=CCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCC1CCC=CC1
• InChI: InChI=1S/C27H32N4O4/c1-18(32)30-24-23-15-21(28-16-20-7-5-4-6-8-20)17-29-26(23)31(25(24)27(33)35-3)14-13-19-9-11-22(34-2)12-10-19/h4-5,9-12,15,17,20,28H,6-8,13-14,16H2,1-3H3,(H,30,32)
• InChIKey: ANIQVOLFLLRKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-cyclohexen-1-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Log P: 4.3372645
• 摩尔折射率: 139.4889 cm^3
• 极化性: 51.981213 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 11.467048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.325331
• LogD (pH = 7.4): 4.3370767

Provided by Chembridge

• Log P: 5.76
• LOG S: -7.46
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2