(4aS,8aR)-6-[4-(hydroxymethyl)benzoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 682358
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(cc3)CO)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C19H27N3O3/c1-20-9-11-22-17-8-10-21(12-16(17)6-7-18(22)24)19(25)15-4-2-14(13-23)3-5-15/h2-5,16-17,20,23H,6-13H2,1H3/t16-,17+/m0/s1
• InChIKey: VDGGNOGNIJRPSG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(hydroxymethyl)benzoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-(hydroxymethyl)benzoyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[4-(hydroxymethyl)benzoyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.891473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.515967
• LogD (pH = 7.4): -2.4646287
• Log P: -0.33524963
• 摩尔折射率: 96.8325 cm^3
• 极化性: 37.158966 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.18
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5