(4aS,8aR)-1-(3-hydroxypropyl)-N-[(3-methylphenyl)methyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 486859
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3cc(ccc3)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C20H29N3O3/c1-15-4-2-5-16(12-15)13-21-20(26)22-10-8-18-17(14-22)6-7-19(25)23(18)9-3-11-24/h2,4-5,12,17-18,24H,3,6-11,13-14H2,1H3,(H,21,26)/t17-,18+/m0/s1
• InChIKey: PGSDEWXTICCZBJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-N-[(3-methylphenyl)methyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-N-[(3-methylphenyl)methyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-N-(3-methylbenzyl)-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.151134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4402113
• LogD (pH = 7.4): 0.44021186
• Log P: 0.44021186
• 摩尔折射率: 101.0066 cm^3
• 极化性: 38.755272 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5