1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-phenylethan-1-one

• ChemBase编号: 547240
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)Cc1ccccc1)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c25-19(14-17-6-2-1-3-7-17)23-12-8-21(27)9-13-24(16-18(21)15-23)20(26)22-10-4-5-11-22/h1-3,6-7,18,27H,4-5,8-16H2/t18-,21-/m1/s1
• InChIKey: DYPXLIRQVJYWAT-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-phenylethanone
• 别名: (4aR*,8aR*)-2-(phenylacetyl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14063515
• LogD (pH = 7.4): 0.1406357
• Log P: 0.14063576
• 摩尔折射率: 103.4849 cm^3
• 极化性: 39.947117 Å^3
• 极化表面积: 64.09 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2