methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate

• ChemBase编号: 651381
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)CCC1=C(CCCC1(C)C)C)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCC1=C(C)CCCC1(C)C)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C28H39N3O3/c1-17-9-8-13-28(4,5)23(17)12-14-31-16-20(15-24(31)27(33)34-6)30-26(32)22-11-7-10-21-18(2)19(3)29-25(21)22/h7,10-11,20,24,29H,8-9,12-16H2,1-6H3,(H,30,32)/t20-,24+/m1/s1
• InChIKey: NTFJBCLDUYXBBB-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.884394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1035132
• LogD (pH = 7.4): 4.4351015
• Log P: 4.5677333
• 摩尔折射率: 137.0739 cm^3
• 极化性: 53.80527 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.61
• LOG S: -7.26
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6