(1S,6R)-9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 489579
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C19H23N3O2/c1-10-6-11(2)17-15(7-10)12(3)18(21-17)19(24)22-13-4-5-14(22)9-20-16(23)8-13/h6-7,13-14,21H,4-5,8-9H2,1-3H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: SPEWCQABBABSJK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Log P: 2.3158016
• 摩尔折射率: 93.4327 cm^3
• 极化性: 36.301785 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.911803
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3158016
• LogD (pH = 7.4): 2.3158016

Provided by Chembridge

• Log P: 2.41
• LOG S: -3.63
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 2