(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 727040
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(cc1C)OCO2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc2OCOc2cc1C)O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-14-8-17-18(27-13-26-17)9-15(14)10-22-6-4-20(25)5-7-23(12-16(20)11-22)19(24)21(2)3/h8-9,16,25H,4-7,10-13H2,1-3H3/t16-,20-/m1/s1
• InChIKey: TULUFUFMBDLKNN-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(6-methyl-1,3-benzodioxol-5-yl)methyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0893536
• LogD (pH = 7.4): -0.31528535
• Log P: 0.5347321
• 摩尔折射率: 102.3715 cm^3
• 极化性: 39.70852 Å^3
• 极化表面积: 65.48 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.19
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 2