(1S,5R)-3-(4-chloro-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 860724
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)cc2c([nH]1)cccc2Cl
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]c2c(c1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN3O2/c1-2-8-23-13-7-6-12(18(23)24)10-22(11-13)19(25)17-9-14-15(20)4-3-5-16(14)21-17/h3-5,9,12-13,21H,2,6-8,10-11H2,1H3/t12-,13+/m0/s1
• InChIKey: YQDLANVUPKKWHC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-chloro-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-chloro-1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-chloro-1H-indol-2-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.99513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5310457
• LogD (pH = 7.4): 2.5310364
• Log P: 2.5310462
• 摩尔折射率: 97.5159 cm^3
• 极化性: 38.41384 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3