(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[3-(morpholin-4-yl)phenyl]methyl}-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 742390
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(N2CCOCC2)ccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc(c1)N1CCOCC1)O)N(C)C
• InChI: InChI=1S/C22H34N4O3/c1-23(2)21(27)26-9-7-22(28)6-8-24(16-19(22)17-26)15-18-4-3-5-20(14-18)25-10-12-29-13-11-25/h3-5,14,19,28H,6-13,15-17H2,1-2H3/t19-,22-/m1/s1
• InChIKey: JYGRSLCRMQVXKG-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.661251
• LogD (pH = 7.4): -0.92853016
• Log P: 0.28762066
• 摩尔折射率: 115.0665 cm^3
• 极化性: 43.9322 Å^3
• 极化表面积: 59.49 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.69
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3