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

• ChemBase编号: 778500
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nc2c(n1C)cccc2)O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-22(2)19(26)25-11-9-20(27)8-10-24(12-15(20)13-25)14-18-21-16-6-4-5-7-17(16)23(18)3/h4-7,15,27H,8-14H2,1-3H3/t15-,20-/m1/s1
• InChIKey: HMMISMFGJWBCAC-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7575893
• LogD (pH = 7.4): -0.24752568
• Log P: -0.018822052
• 摩尔折射率: 104.6976 cm^3
• 极化性: 41.533203 Å^3
• 极化表面积: 64.84 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: 1.63
• LOG S: -3.3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 2