methyl (2S)-2-{[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)carbamoyl]amino}propanoate

• ChemBase编号: 737596
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)N[C@H](C(=O)OC)C)CCCC2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C18H23N3O3/c1-11(17(22)24-2)20-18(23)19-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)21-16/h7-9,11,21H,3-6,10H2,1-2H3,(H2,19,20,23)/t11-/m0/s1
• InChIKey: UANDIZNIFCPBEV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)carbamoyl]amino}propanoate
• IUPAC传统名: methyl (2S)-2-{[(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)carbamoyl]amino}propanoate
• 别名: methyl (2S)-2-({[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]carbonyl}amino)propanoate

理论计算性质

JChem

• Acid pKa: 14.754647
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.315743
• LogD (pH = 7.4): 2.3157427
• Log P: 2.315743
• 摩尔折射率: 91.4964 cm^3
• 极化性: 36.160503 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.01
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5