(4aR,8aR)-7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 523145
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(OC(C2)(C)C)cc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc2c(c1)CC(O2)(C)C)O)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-21(2)12-17-11-16(5-6-19(17)28-21)13-24-9-7-22(27)8-10-25(15-18(22)14-24)20(26)23(3)4/h5-6,11,18,27H,7-10,12-15H2,1-4H3/t18-,22-/m1/s1
• InChIKey: TTYMJCQGBHSLKP-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7435355
• LogD (pH = 7.4): 0.028022133
• Log P: 0.9774462
• 摩尔折射率: 110.3932 cm^3
• 极化性: 42.69278 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.82
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2