(1S,5R)-6-(3-chloro-1H-indole-2-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 408550
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)[nH]c2c(c1Cl)cccc2
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C17H20ClN3O/c1-20-8-11-6-7-12(10-20)21(9-11)17(22)16-15(18)13-4-2-3-5-14(13)19-16/h2-5,11-12,19H,6-10H2,1H3/t11-,12+/m0/s1
• InChIKey: XRVKVDTXEKHWRE-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.273775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.35392705
• LogD (pH = 7.4): 1.4198843
• Log P: 2.3112519
• 摩尔折射率: 88.5701 cm^3
• 极化性: 35.07111 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.06
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1