(4aS,8aR)-1-butyl-6-(morpholine-4-sulfonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 528829
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1)N1CCOCC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H29N3O4S/c1-2-3-7-19-15-6-8-18(13-14(15)4-5-16(19)20)24(21,22)17-9-11-23-12-10-17/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
• InChIKey: DKGGGCAEKUORTK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(morpholine-4-sulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(morpholine-4-sulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-(morpholin-4-ylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4659362
• LogD (pH = 7.4): -0.4659358
• Log P: -0.4659358
• 摩尔折射率: 91.7389 cm^3
• 极化性: 36.817608 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.68
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3