methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 328088
• 分子式: C30H35N5O4
• 平均质量: 529.63
• 单一同位素质量: 529.26890463
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCC1CC=CCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(NCC3CCC=CC3)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H35N5O4/c1-38-15-13-26(36)34-27-24-16-22(31-17-20-8-4-3-5-9-20)19-33-29(24)35(28(27)30(37)39-2)14-12-21-18-32-25-11-7-6-10-23(21)25/h3-4,6-7,10-11,16,18-20,31-32H,5,8-9,12-15,17H2,1-2H3,(H,34,36)
• InChIKey: IWJJNUCXEILMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-cyclohexen-1-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 3
• Log P: 5.82
• LOG S: -8.23
• 极化表面积: 110.27 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 11.329436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.6446652
• LogD (pH = 7.4): 4.6563883
• Log P: 4.656589
• 摩尔折射率: 155.265 cm^3
• 极化性: 59.04047 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 12