(1R,5R)-N,N-dimethyl-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 845298
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(oc3C)C(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-12(2)17-8-16(13(3)25-17)18(22)21-10-14-6-7-15(21)11-20(9-14)26(23,24)19(4)5/h8,12,14-15H,6-7,9-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: GIROSVZVHIYDNF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(5-isopropyl-2-methyl-3-furoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8285368
• LogD (pH = 7.4): 0.82853824
• Log P: 0.82853824
• 摩尔折射率: 101.05 cm^3
• 极化性: 39.25982 Å^3
• 极化表面积: 74.07 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.82
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2