1-[(4aR,8aR)-4a-hydroxy-7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 761393
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1[nH]c2c(c1C)cc(cc2)OC)O
• InChI: InChI=1S/C22H31N3O4/c1-15-18-10-17(29-3)4-5-19(18)23-20(15)13-24-8-6-22(27)7-9-25(12-16(22)11-24)21(26)14-28-2/h4-5,10,16,23,27H,6-9,11-14H2,1-3H3/t16-,22-/m1/s1
• InChIKey: KTOCZKDIDFIZAO-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3876095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3068597
• LogD (pH = 7.4): -0.5418372
• Log P: 0.48466235
• 摩尔折射率: 112.0151 cm^3
• 极化性: 44.49372 Å^3
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.77
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 5