(1S,6R)-3-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 863715
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=C(c1c(sc(c1C)C)n1cccc1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H23N3OS/c1-12-13(2)23-18(20-8-3-4-9-20)16(12)17(22)21-10-7-14-5-6-15(11-21)19-14/h3-4,8-9,14-15,19H,5-7,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YWOGIGOPBDHQRQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-[4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-{[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15151834
• LogD (pH = 7.4): 0.45731068
• Log P: 3.38784
• 摩尔折射率: 103.5476 cm^3
• 极化性: 35.61619 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.94
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2