(4aR,8aR)-7-[4-(benzyloxy)butyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 428551
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)CCCCOCc1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCCCOCc1ccccc1)O)N(C)C
• InChI: InChI=1S/C22H35N3O3/c1-23(2)21(26)25-14-11-22(27)10-13-24(16-20(22)17-25)12-6-7-15-28-18-19-8-4-3-5-9-19/h3-5,8-9,20,27H,6-7,10-18H2,1-2H3/t20-,22-/m1/s1
• InChIKey: XIXRSFYPJLPRLN-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[4-(benzyloxy)butyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[4-(benzyloxy)butyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[4-(benzyloxy)butyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3176773
• LogD (pH = 7.4): -0.771431
• Log P: 0.9284242
• 摩尔折射率: 112.1169 cm^3
• 极化性: 43.51394 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.99
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7