(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-amino-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 577620
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)N)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O/c22-18(12-16-14-23-19-8-2-1-7-17(16)19)21(26)24-13-15-6-5-11-25-10-4-3-9-20(15)25/h1-2,7-8,14-15,18,20,23H,3-6,9-13,22H2,(H,24,26)/t15-,18-,20+/m0/s1
• InChIKey: HNPXACZBELUAKA-ZAAXVRCTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-amino-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-amino-3-(1H-indol-3-yl)propanamide
• 别名: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-L-tryptophanamide

理论计算性质

JChem

• Acid pKa: 15.699048
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.698886
• LogD (pH = 7.4): -0.6848547
• Log P: 2.0322073
• 摩尔折射率: 104.9042 cm^3
• 极化性: 42.312588 Å^3
• 极化表面积: 74.15 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: 3
• Log P: 2.28
• LOG S: -3.73
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5