(2S)-2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 821999
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)([C@H]1[C@@H]2N(CCC1)CCCC2)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27N3O3/c20-18(24)16(12-13-6-8-14(23)9-7-13)21-19(25)15-4-3-11-22-10-2-1-5-17(15)22/h6-9,15-17,23H,1-5,10-12H2,(H2,20,24)(H,21,25)/t15-,16+,17-/m1/s1
• InChIKey: BROPOUKZWAOUJD-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]-3-(4-hydroxyphenyl)propanamide
• 别名: (1R,9aR)-N-[(1S)-2-amino-1-(4-hydroxybenzyl)-2-oxoethyl]octahydro-2H-quinolizine-1-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.640875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8939325
• LogD (pH = 7.4): -0.33555523
• Log P: 0.8873791
• 摩尔折射率: 95.7477 cm^3
• 极化性: 37.363995 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.36
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5