(2S)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-hydroxy-2-(methylamino)propanamide

• ChemBase编号: 707907
• 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](NC)CO)CCCCCC2
• Canonical SMILES: OC[C@@H](C(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2)NC
• InChI: InChI=1S/C19H27N3O2/c1-20-18(12-23)19(24)21-11-13-8-9-17-15(10-13)14-6-4-2-3-5-7-16(14)22-17/h8-10,18,20,22-23H,2-7,11-12H2,1H3,(H,21,24)/t18-/m0/s1
• InChIKey: IEUUPYAPCQAYIV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-hydroxy-2-(methylamino)propanamide
• IUPAC传统名: (2S)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-hydroxy-2-(methylamino)propanamide
• 别名: N~1~-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-N~2~-methyl-L-serinamide

理论计算性质

JChem

• Acid pKa: 14.831803
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.52878284
• LogD (pH = 7.4): 1.1852664
• Log P: 2.152413
• 摩尔折射率: 95.9493 cm^3
• 极化性: 38.261696 Å^3
• 极化表面积: 77.15 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: 2.62
• LOG S: -3.84
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5