methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate

• ChemBase编号: 545125
• 分子式: C30H42N4O3
• 平均质量: 506.67948
• 单一同位素质量: 506.32569122
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N[C@@H]2C[C@H](N(C2)CCC2=C(CCCC2(C)C)C)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCC1=C(C)CCCC1(C)C)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C30H42N4O3/c1-20-9-8-13-30(4,5)26(20)12-14-33-19-25(17-27(33)29(36)37-6)31-28(35)24-11-7-10-23(16-24)18-34-22(3)15-21(2)32-34/h7,10-11,15-16,25,27H,8-9,12-14,17-19H2,1-6H3,(H,31,35)/t25-,27+/m1/s1
• InChIKey: DMLPWROXCZBMNO-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.997346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8679826
• LogD (pH = 7.4): 4.130817
• Log P: 4.239253
• 摩尔折射率: 159.0537 cm^3
• 极化性: 56.744087 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.65
• LOG S: -7.3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8