(4aR,8aR)-2-(2-phenoxyethyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 418654
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCOc1ccccc1)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)CCOc1ccccc1)O
• InChI: InChI=1S/C21H31N3O3/c25-20(23-10-4-5-11-23)24-13-9-21(26)8-12-22(16-18(21)17-24)14-15-27-19-6-2-1-3-7-19/h1-3,6-7,18,26H,4-5,8-17H2/t18-,21-/m1/s1
• InChIKey: MKFVLWBADRBKKY-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(2-phenoxyethyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(2-phenoxyethyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(2-phenoxyethyl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3884735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0471747
• LogD (pH = 7.4): -0.27976838
• Log P: 0.7234512
• 摩尔折射率: 105.044 cm^3
• 极化性: 40.93651 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.6
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4