(4aR,8aR)-7-[(5-cyclopentylthiophen-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 683999
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1sc(cc1)C1CCCC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(s1)C1CCCC1)O)N(C)C
• InChI: InChI=1S/C21H33N3O2S/c1-22(2)20(25)24-12-10-21(26)9-11-23(13-17(21)14-24)15-18-7-8-19(27-18)16-5-3-4-6-16/h7-8,16-17,26H,3-6,9-15H2,1-2H3/t17-,21-/m1/s1
• InChIKey: WMEPXTZEDWLAGH-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(5-cyclopentylthiophen-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[(5-cyclopentylthiophen-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(5-cyclopentyl-2-thienyl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84262145
• LogD (pH = 7.4): 0.88778794
• Log P: 2.1138186
• 摩尔折射率: 109.905 cm^3
• 极化性: 42.516026 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.43
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3