(2S)-2-amino-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-4-hydroxybutanamide

• ChemBase编号: 383430
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)[C@@H](N)CCO)CCCCCC2
• Canonical SMILES: OCC[C@@H](C(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2)N
• InChI: InChI=1S/C19H27N3O2/c20-16(9-10-23)19(24)21-12-13-7-8-18-15(11-13)14-5-3-1-2-4-6-17(14)22-18/h7-8,11,16,22-23H,1-6,9-10,12,20H2,(H,21,24)/t16-/m0/s1
• InChIKey: NRZPPAITNUKVNV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-4-hydroxybutanamide
• IUPAC传统名: (2S)-2-amino-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-4-hydroxybutanamide
• 别名: N~1~-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-L-homoserinamide

理论计算性质

JChem

• Acid pKa: 15.4564085
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.66445106
• LogD (pH = 7.4): 1.0257995
• Log P: 1.7797922
• 摩尔折射率: 96.0401 cm^3
• 极化性: 38.261696 Å^3
• 极化表面积: 91.14 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: 4
• Log P: 2.67
• LOG S: -3.88
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5