(1R,2S,9R)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 861362
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: N12[C@H]([C@H]3CN(Cc4nc(sc4)C)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: Cc1scc(n1)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C16H23N3OS/c1-11-17-14(10-21-11)9-18-6-12-5-13(8-18)15-3-2-4-16(20)19(15)7-12/h10,12-13,15H,2-9H2,1H3/t12?,13?,15-/m0/s1
• InChIKey: TVAZDHMHMUGAGT-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4188217
• LogD (pH = 7.4): 0.28382155
• Log P: 0.7535966
• 摩尔折射率: 83.3758 cm^3
• 极化性: 32.518936 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 0.57
• LOG S: -1.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2