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

• ChemBase编号: 734356
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(CCN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1)c1ccccc1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H29N3O3S/c1-20-10-12-22-18-9-11-21(15-16(18)7-8-19(22)23)13-14-26(24,25)17-5-3-2-4-6-17/h2-6,16,18,20H,7-15H2,1H3/t16-,18+/m0/s1
• InChIKey: MVEWYHRHWCPZSK-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.20935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3215194
• LogD (pH = 7.4): -2.074734
• Log P: 0.14525
• 摩尔折射率: 102.6709 cm^3
• 极化性: 41.213 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.74
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7