(1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 512257
• 分子式: C16H21ClN2OS
• 平均质量: 324.86874
• 单一同位素质量: 324.10631198
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(cc1)Cl)CC1CC1
• Canonical SMILES: Clc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C16H21ClN2OS/c17-15-6-5-14(21-15)10-18-8-12-3-4-13(9-18)19(16(12)20)7-11-1-2-11/h5-6,11-13H,1-4,7-10H2/t12-,13+/m0/s1
• InChIKey: RDZGUZIHCXGMSQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-2-thienyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3122872
• LogD (pH = 7.4): 2.870245
• Log P: 3.1358116
• 摩尔折射率: 84.942 cm^3
• 极化性: 33.571423 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4