tert-butyl N-{[(1r,4r)-4-[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]cyclohexyl]methyl}carbamate

• ChemBase编号: 226415
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(c[nH]c2c1cccc2)C1=CCN(C(=O)[C@@H]2CC[C@@H](CNC(=O)OC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)N1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H35N3O3/c1-26(2,3)32-25(31)28-16-18-8-10-20(11-9-18)24(30)29-14-12-19(13-15-29)22-17-27-23-7-5-4-6-21(22)23/h4-7,12,17-18,20,27H,8-11,13-16H2,1-3H3,(H,28,31)/t18-,20-
• InChIKey: CGYUBYWOEBZTLZ-KESTWPANSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[(1r,4r)-4-[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]cyclohexyl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[(1r,4r)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexyl]methyl}carbamate

登记号

• PubChem SID: 164282325
• PubChem CID: 71692356

理论计算性质

• Acid pKa: 15.588387
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.103082
• LogD (pH = 7.4): 4.1030884
• Log P: 4.1030884
• 摩尔折射率: 126.9604 cm^3
• 极化性: 50.169502 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds