(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(pyridin-2-ylmethyl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 776201
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1ncccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccccn1)O)N(C)C
• InChI: InChI=1S/C17H26N4O2/c1-19(2)16(22)21-10-7-17(23)6-9-20(11-14(17)12-21)13-15-5-3-4-8-18-15/h3-5,8,14,23H,6-7,9-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: VBUXTXOHQVZRNX-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(pyridin-2-ylmethyl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(pyridin-2-ylmethyl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(pyridin-2-ylmethyl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4799194
• LogD (pH = 7.4): -0.9672118
• Log P: -0.7381233
• 摩尔折射率: 88.8843 cm^3
• 极化性: 34.564297 Å^3
• 极化表面积: 59.91 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: -0.35
• LOG S: -1.23
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2