(1R,2S)-N-(prop-2-en-1-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}cyclohexane-1-carboxamide

• ChemBase编号: 667864
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1)C2
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-12-23-21(26)17-8-3-4-9-18(17)22(27)25-13-11-16-15-7-5-6-10-19(15)24-20(16)14-25/h2,5-7,10,17-18,24H,1,3-4,8-9,11-14H2,(H,23,26)/t17-,18+/m1/s1
• InChIKey: IZBLSTUBNKKQIC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-(prop-2-en-1-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-(prop-2-en-1-yl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-allyl-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.196754
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.684418
• LogD (pH = 7.4): 2.6844184
• Log P: 2.6844184
• 摩尔折射率: 106.4692 cm^3
• 极化性: 42.03652 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.15
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4