(4aR,8aR)-4a-hydroxy-7-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 705600
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(C#CCO)cc1)O
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H29N3O3/c1-22(2)20(26)24-12-10-21(27)9-11-23(15-19(21)16-24)14-18-7-5-17(6-8-18)4-3-13-25/h5-8,19,25,27H,9-16H2,1-2H3/t19-,21-/m1/s1
• InChIKey: NYAYBWTZFCNNPA-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-7-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.931467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6790788
• LogD (pH = 7.4): -0.9131123
• Log P: 0.10457148
• 摩尔折射率: 104.0112 cm^3
• 极化性: 40.495968 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4